JAZL/ChemGist-CHON huggingface dataset:
Compound: N,N'-Dimethylethylenediamine
SMILES: N(CCNC)C
InChIKey: KVKFRMCSXWQSNT-UHFFFAOYSA-N
Synonyms: N,N'-Dimethylethylenediamine, 110-70-3, N,N'-dimethylethane-1,2-diamine, Dimethylethylenediamine, N,N'-Dimethyldiaminoethane, ETHYLENEDIAMINE, N,N'-DIMETHYL-, JBC5EX42TL, DTXSID4058730, RefChem:588553, DTXCID2032423, 203-793-3, N1,N2-Dimethylethane-1,2-diamine, 1,2-Bis(methylamino)ethane, N,N'-Dimethyl-1,2-ethanediamine, N,N'-Dimethylethanediamine, 1,2-Ethanediamine, N,N'-dimethyl-, 2,5-Diazahexane, sym-Dimethylethylenediamine, DMEDA, methyl[2-(methylamino)ethyl]amine, MFCD00008290, N,N'-Dimethyl-ethane-1,2-diamine, CH3NHCH2CH2NHCH3, 1,2-Ethanediamine, N1,N2-dimethyl-, N-Methyl-N-[2-(methylamino)ethyl]amine, ethane, 1,2-bismethylamino-, Dimethyl ethylenediamine, EINECS 203-793-3, BRN 0878142, AI3-26668, N,N'-dimethyl-1,2-diaminoethane, N,N'-Dimethyl ethane-1,2-diamine, MeNHCH2CH2NHMe, Dimethylethylene diamine, n,n-dimethylethyl amine, dimethyl ethylene diamine, 5752-40-9, UNII-JBC5EX42TL, N,N'dimethylethylendiamine, N,N'-dimethyethylendiamine, N,N'dimethylethylenediamine, N,N'-dimethyethylenediamine, N,N'-dimethylethylendiamine, sym-dimethylethylene diamine, n',n-dimethylethylenediamine, SCHEMBL5425, N,N' dimethylethylenediamine, N,N'dimethylethylene diamine, N,N'-dimethyl-ethylendiamine, 4-04-00-01171 (Beilstein Handbook Reference), N, N'-dimethylethylenediamine, N,N' dimethylethylene diamine, N,N'-di-methylethylenediamine, N,N'-dimethyl ethylenediamine, N,N'-dimethyl-ethylenediamine, N,N'-dimethylethylene diamine, N,N'-dimethylethylene-diamine, n,n'-dimethyl ethylene diamine, N,N'- dimethyl ethylenediamine, N,N'-dimethyl-ethylene diamine, N,N'-dimethyl-ethylene-diamine, SCHEMBL1011776, SCHEMBL2180446, SCHEMBL3325064, SCHEMBL4432539, SCHEMBL7451958, N, N'-dimethyl-ethylene diamine, N,N'-dimethyethane-1,2-diamine, N,N'-dimethylethan-1,2-diamine, N.N'-dimethyl-1,2-ethanediamine, N,N'-Dimethylethano-1,2-diamine, N,N'-dimethyl-ethan-1,2-diamine, N,N\'-Dimethyl-1,2-ethanediamine, STR07403, N,N'-Dimethyl-1,2-ethylenediamine, N,N'-Dimethylethylenediamine, 85%, N,N'-Dimethylethylenediamine, 99%, (Methyl)[2-(methylamino)ethyl]amine, N1, N2-dimethylethane-1,2-diamine, STL434143, AKOS005307942, FD22371, BP-11390, N~1~,N~2~-Dimethylethane-1,2-diamine, CS-0020009, D0720, NS00023547, EN300-25531, F043850, F0001-0224, InChI=1/C4H12N2/c1-5-3-4-6-2/h5-6H,3-4H2,1-2H
Theoretical properties:
molecular_formula: C4H12N2
molecular_weight: 88.15 g/mol
exact_mass: 88.100048391 g/mol
formal_charge: 0
hydrogen_bond_donor_count: 2
hydrogen_bond_acceptor_count: 2
rotatable_bond_count: 3
heavy_atom_count: 6
topological_polar_surface_area: 24.1 Å²
isotope_atom_count: 0
covalently_bonded_unit_count: 1
Physical properties:
vapor_pressure: 20.6 [mmHg]
Descriptions:
wikipedia: N,N'-Dimethylethylenediamine (DMEDA) is the organic compound with the formula (CH3NH)2C2H4.  It is a colorless liquid with a fishy odor.  It features two secondary amine functional groups.  Regarding its name, N and N' indicate that the methyl groups are attached to different nitrogen atoms.
SMILES: O=C1C=C2[C@]([C@@H]3[C@H]([C@H]4[C@]([C@@](O)(CC=C)CC4)(C)CC3)CC2)(C)CC1
InChIKey: DFRQHISHXQPKMU-VEYVBMQYSA-N
Theoretical properties:
molecular_formula: C22H32O2
molecular_weight: 328.5 g/mol
exact_mass: 328.240230259 g/mol
formal_charge: 0
hydrogen_bond_donor_count: 1
hydrogen_bond_acceptor_count: 2
rotatable_bond_count: 2
heavy_atom_count: 24
topological_polar_surface_area: 37.3 Å²
isotope_atom_count: 0
covalently_bonded_unit_count: 1
Physical properties:
Descriptions:
SMILES: O=C1c2c(c3c([nH]c4c3CC5CCC6(C(C45C)(CCC7C68OC8C9OC(C=C(C)C)OC(C9O7)(C)C)C)O)cc2)CC%10C1C(OC%10(C)C)(C)C
InChIKey: HGBZMCXKHKZYBF-UHFFFAOYSA-N
Theoretical properties:
molecular_formula: C42H55NO7
molecular_weight: 685.9 g/mol
exact_mass: 685.39785309 g/mol
formal_charge: 0
hydrogen_bond_donor_count: 2
hydrogen_bond_acceptor_count: 7
rotatable_bond_count: 1
heavy_atom_count: 50
topological_polar_surface_area: 103 Å²
isotope_atom_count: 0
covalently_bonded_unit_count: 1
Physical properties:
Descriptions:
Compound: Norhydrocodone
SMILES: O=C1[C@@H]2Oc3c(OC)ccc4c3[C@]25[C@H]([C@H](NCC5)C4)CC1
InChIKey: JGORUXKMRLIJSV-YNHQPCIGSA-N
Synonyms: Norhydrocodone, 18NB5F1JT4, 5083-62-5, Morphinan-6-one, 4,5-epoxy-3-methoxy-, (5alpha)-, DTXSID70198862, RefChem:166623, DTXCID30121353, UNII-18NB5F1JT4, 4,5-Epoxy-3-methoxymorphinan-6-one (5alpha)-, Norhydrocodone (~85%), (5alpha)-4,5-Epoxy-3-methoxymorphinan-6-one; Dihydronorcodeinone;, NORCODEINONE, DIHYDRO-, SCHEMBL11373566, Q27252020, MORPHINAN-6-ONE, 4,5-EPOXY-3-METHOXY-, (5.ALPHA.)-
Theoretical properties:
molecular_formula: C17H19NO3
molecular_weight: 285.34 g/mol
exact_mass: 285.13649347 g/mol
formal_charge: 0
hydrogen_bond_donor_count: 1
hydrogen_bond_acceptor_count: 4
rotatable_bond_count: 1
heavy_atom_count: 21
topological_polar_surface_area: 47.6 Å²
isotope_atom_count: 0
covalently_bonded_unit_count: 1
Physical properties:
Descriptions:
wikipedia: Norhydrocodone is the major metabolite of the opioid analgesic hydrocodone. It is formed from hydrocodone in the liver via N-demethylation predominantly by CYP3A4. Unlike hydromorphone, a minor metabolite of hydrocodone, norhydrocodone is described as inactive. However, norhydrocodone is actually an agonist of the μ-opioid receptor with similar potency to hydrocodone, but has been found to produce only minimal analgesia when administered peripherally to animals. This is likely due to poor blood-brain-barrier and thus central nervous system penetration.
Compound: Noroxycodone
SMILES: O=C1[C@@H]2Oc3c(OC)ccc4c3[C@]25[C@](O)([C@H](NCC5)C4)CC1
InChIKey: RIKMCJUNPCRFMW-ISWURRPUSA-N
Synonyms: Noroxycodone, 57664-96-7, 95Q949779D, Morphinan-6-one, 4,5-epoxy-14-hydroxy-3-methoxy-, (5alpha)-, DTXSID60973261, (1S,5R,13R,17S)-17-hydroxy-10-methoxy-12-oxa-4-azapentacyclo(9.6.1.0^(1,13).0^(5,17).0^(7,18))octadeca-7(18),8,10-trien-14-one, (1S,5R,13R,17S)-17-hydroxy-10-methoxy-12-oxa-4-azapentacyclo[9.6.1.0^{1,13}.0^{5,17}.0^{7,18}]octadeca-7(18),8,10-trien-14-one, RefChem:166667, DTXCID201400716, 260-887-7, (5alpha)-4,5-Epoxy-14-hydroxy-3-methoxymorphinan-6-one, CHEMBL3527426, (4R,4aS,7aR,12bS)-4a-hydroxy-9-methoxy-2,3,4,4a,5,6-hexahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-7(7aH)-one, Oxykodon, UNII-95Q949779D, EINECS 260-887-7, Morphinan-6-one, 4,5-epoxy-14-hydroxy-3-methoxy-, (5.alpha.)-, SCHEMBL4705032, CHEBI:168092, RIKMCJUNPCRFMW-ISWURRPUSA-N, BDBM50505669, Oxycodone Hydrochloride EP Impurity C, NORCODEINONE, DIHYDRO-14-HYDROXY-, NS00004456, Q27271817, OXYCODONE HYDROCHLORIDE IMPURITY C [EP IMPURITY], Morphinan-6-one, 4,5-epoxy-14-hydroxy-3-methoxy-, (5alpha)- (9CI), (4R,4aS,7aR,12bS)-4a-hydroxy-9-methoxy-1,2,3,4,5,6,7a,13-octahydro-4,12-methanobenzouro[3,2-e]isoquinolin-7-one
Theoretical properties:
molecular_formula: C17H19NO4
molecular_weight: 301.34 g/mol
exact_mass: 301.13140809 g/mol
formal_charge: 0
hydrogen_bond_donor_count: 2
hydrogen_bond_acceptor_count: 5
rotatable_bond_count: 1
heavy_atom_count: 22
topological_polar_surface_area: 67.8 Å²
isotope_atom_count: 0
covalently_bonded_unit_count: 1
Physical properties:
Descriptions:
pubchem: Noroxycodone is a member of phenanthrenes.
chembl: Unnamed Compound is a small molecule listed in the ChEMBL database but has not progressed to an approved clinical phase.
wikipedia: Noroxycodone is the major metabolite of the opioid analgesic oxycodone. It is formed from oxycodone in the liver via N-demethylation predominantly by CYP3A4. Noroxycodone binds to and activates the μ-opioid receptor (MOR) similarly to oxycodone, although with one-third of the affinity of oxycodone and 5- to 10-fold lower activational potency. However, although a potent MOR agonist, noroxycodone poorly crosses the blood-brain-barrier into the central nervous system, and for this reason, is only minimally analgesic in comparison.
Compound: Agaric acid
SMILES: O=C(O)C(O)(C(C(=O)O)CCCCCCCCCCCCCCCC)CC(=O)O
InChIKey: HZLCGUXUOFWCCN-UHFFFAOYSA-N
Synonyms: Agaric acid, Agaricic acid, 666-99-9, Agaricinic acid, Agaricin, Laricic acid, 2-Hydroxynonadecane-1,2,3-tricarboxylic acid, n-Hexadecylcitric acid, alpha-Cetylcitric acid, 2-Hydroxy-1,2,3-nonadecanetricarboxylic acid, AGARICINUM, DTXSID2046705, 2XE342S7L6, NSC-60429, NSC-65690, DTXCID0026705, 2-Hydroxy-1,2,3-nona-decane-tricarboxylic acid, alpha-cetyl citric acid, RefChem:56637, (+-)-AGARICIC ACID, 211-566-5, NSC 60429, NSC 65690, .alpha.-Cetylcitric acid, 1,2,3-NONADECANETRICARBOXYLIC ACID, 2-HYDROXY-, 1,2,3-Nonadecanetricarboxylicacid, 2-hydroxy-, 1-hexadecyl-2-hydroxypropane-1,2,3-tricarboxylic acid, CHEMBL78764, NSC60429, NSC65690, NCGC00167547-01, Agaricinsaeure, CAS-666-99-9, 1,3-Nonadecanetricarboxylic acid, 2-hydroxy-, C22H40O7, EINECS 211-566-5, BRN 1729981, UNII-2XE342S7L6, (-)-2-Hydroxy-1,2,3-nonadecantricarbonsaeure, Agaric acid, 97%, AGARICINUM [HPUS], AGARICIC ACID [MI], Agaricic acid / Agaric acid, AGARIC ACID [MART.], 4-03-00-01284 (Beilstein Handbook Reference), AGARIC ACID [WHO-DD], SCHEMBL221768, orb1308683, (+/-)-AGARICIC ACID, CHEBI:210703, HMS6018H07, AGARICIC ACID, (+/-)-, HY-N4104, Tox21_112543, BDBM50285551, MFCD00002665, Agaric acid sesquihydrate (Salt/Mix), AKOS024362806, Tox21_112543_1, CCG-214259, EBC-616343, NCGC00167547-02, FA139072, NCI60_019676, CS-0032111, NS00036058, ST50993927, A-3920, F82171, SBI-0653565.0001, 2-Hydroxy-1,2,3-nona?decane?tricarboxylic acid, 3-c-Carboxy-2,4-dideoxy-2-hexadecylpentaric acid, 3-Carboxy-2-hexadecyl-3-hydroxy-pentanedioic acid, L003754, SR-01000944837, SR-01000944837-1, 2-HYDROXY-1,2,3-NON-DECANETRICARBOXLIC ACID, Q27255762
Theoretical properties:
molecular_formula: C22H40O7
molecular_weight: 416.5 g/mol
exact_mass: 416.27740361 g/mol
formal_charge: 0
hydrogen_bond_donor_count: 4
hydrogen_bond_acceptor_count: 7
rotatable_bond_count: 20
heavy_atom_count: 29
topological_polar_surface_area: 132 Å²
isotope_atom_count: 0
covalently_bonded_unit_count: 1
Physical properties:
Descriptions:
pubchem: Agaric acid is a carbonyl compound.
chembl: Unnamed Compound is a small molecule listed in the ChEMBL database but has not progressed to an approved clinical phase.
wikipedia: Agaric acid, also known as agaricin or 2-hydroxynonadecane-1,2,3-tricarboxylic acid, is an organic tricarboxylic acid (fatty acid) found in fungi, e.g. Laricifomes officinalis. Its molecular formula is C22H40O7.
Compound: Incarvillateine
SMILES: O=C(O[C@H]1[C@H]([C@@H]2CN(C)C[C@@H]([C@@H]2C1)C)C)[C@H]3[C@H](c4cc(OC)c(O)cc4)[C@H](C(=O)O[C@H]5[C@H]([C@@H]6CN(C)C[C@@H]([C@@H]6C5)C)C)[C@H]3c7cc(OC)c(O)cc7
InChIKey: VQKTZIKAARDZIA-FYBVMHBNSA-N
Synonyms: Incarvillateine, bis[(4R,4aS,6R,7S,7aR)-2,4,7-trimethyl-1,3,4,4a,5,6,7,7a-octahydrocyclopenta[c]pyridin-6-yl] 2,4-bis(4-hydroxy-3-methoxyphenyl)cyclobutane-1,3-dicarboxylate, CHEMBL505819, SCHEMBL29524846, DTXSID901046113, 129748-10-3
Theoretical properties:
molecular_formula: C42H58N2O8
molecular_weight: 718.9 g/mol
exact_mass: 718.41931681 g/mol
formal_charge: 0
hydrogen_bond_donor_count: 2
hydrogen_bond_acceptor_count: 10
rotatable_bond_count: 10
heavy_atom_count: 52
topological_polar_surface_area: 118 Å²
isotope_atom_count: 0
covalently_bonded_unit_count: 1
Physical properties:
Descriptions:
chembl: INCARVILLATEINE is a small molecule listed in the ChEMBL database but has not progressed to an approved clinical phase.
wikipedia: Incarvillateine is a complex monoterpene alkaloid that is a derivative of α-truxillic acid. It can be isolated from the plant genus Incarvillea.
Compound: YHB7YWS4WJ
SMILES: o1c2c(cc(CC(NC)CC)cc2)cc1
InChIKey: CTEZPBCLIKEASW-UHFFFAOYSA-N
Synonyms: YHB7YWS4WJ, 5-MBPB, 1-(benzofuran-5-yl)-N-methylbutan-2-amine, RefChem:196977, CHEMBL5440408, SCHEMBL24111396, BDBM712787, DTXSID601336210, NS00098455, US20250019357, Compound rac-5-MBPB, 1-(1-Benzofuran-5-yl)-N-methyl-2-butanamine, 6-MBPB ((N-methyl (6-(2-aminobutyl)benzofuran)), Q27294523, 2855966-57-1
Theoretical properties:
molecular_formula: C13H17NO
molecular_weight: 203.28 g/mol
exact_mass: 203.131014166 g/mol
formal_charge: 0
hydrogen_bond_donor_count: 1
hydrogen_bond_acceptor_count: 2
rotatable_bond_count: 4
heavy_atom_count: 15
topological_polar_surface_area: 25.2 Å²
isotope_atom_count: 0
covalently_bonded_unit_count: 1
Physical properties:
Descriptions:
chembl: Unnamed Compound is a unknown type listed in the ChEMBL database but has not progressed to an approved clinical phase.
wikipedia: 5-MBPB (also known as 5-MPBP and 5-MABB) is an amphetamine and phenylisobutylamine derivative which is structurally related to MDMA and has been sold as a designer drug. It can be described as the benzofuran-5-yl analogue of MBDB or the butanamine homologue of 5-MAPB, and is also a structural isomer of 5-EAPB and 6-EAPB. Anecdotal reports suggest this compound has been sold as a designer drug in various European countries since early 2015, but the first definitive identification was made in December 2015 by a forensic laboratory in Slovenia.
5-MBPB is similar in structure to compounds such as 5-APB which are claimed to be agonists of the 5-HT2C receptor.
5-MBPB (5-MABB) has been found to act as a potent serotonin–norepinephrine–dopamine releasing agent (SNDRA), with preference for induction of serotonin release over norepinephrine and dopamine release, and fully substitutes for MDMA in animal drug discrimination tests. Unlike 5-MAPB, it is a relatively weak serotonin 5-HT1B receptor agonist.
Compound: Truxinic acid
SMILES: O=C(O)C1C(c2ccccc2)C(c3ccccc3)C1C(=O)O
InChIKey: QVNDSQQNODQYJM-UHFFFAOYSA-N
Synonyms: Truxinic acid, 4482-52-4, DTXSID60963283, RefChem:1100578, DTXCID701391045, 3,4-diphenylcyclobutane-1,2-dicarboxylic acid, .beta.-Truxinic acid, 528-34-7, 1,2-Diphenylcyclobutane-3,4-dicarboxylic acid, 1, 3,4-diphenyl-, 1,2-Cyclobutanedicarboxylic acid, 3,4-diphenyl-, SCHEMBL3482659, QVNDSQQNODQYJM-UHFFFAOYSA-N, NSC103002, NSC126893, NSC-103002, NSC-126893, DS-008218, 1,2-Cyclobutanedicarboxylic acid,3,4-diphenyl-, 3,4-Diphenyl-1,2-cyclobutanedicarboxylic acid #
Theoretical properties:
molecular_formula: C18H16O4
molecular_weight: 296.3 g/mol
exact_mass: 296.10485899 g/mol
formal_charge: 0
hydrogen_bond_donor_count: 2
hydrogen_bond_acceptor_count: 4
rotatable_bond_count: 4
heavy_atom_count: 22
topological_polar_surface_area: 74.6 Å²
isotope_atom_count: 0
covalently_bonded_unit_count: 1
Physical properties:
Descriptions:
wikipedia: Truxinic acids are any of several stereoisomeric cyclic dicarboxylic acids with the formula (C6H5)2C4H4(COOH)2, found in various plants. They are obtained by a photochemical cycloaddition from cinnamic acid, where the two trans alkenes react head-to-head.
Compound: pungenin
SMILES: O=C(c1cc(O[C@@H]2O[C@@H]([C@@H](O)[C@@H]([C@H]2O)O)CO)c(O)cc1)C
InChIKey: AOXMCWFZPZRDPE-RKQHYHRCSA-N
Synonyms: pungenin, 55483-00-6, SC67H2S7NM, UNII-SC67H2S7NM, 1-(3-(beta-D-Glucopyranosyloxy)-4-hydroxyphenyl)ethanone, Ethanone, 1-(3-(beta-D-glucopyranosyloxy)-4-hydroxyphenyl)-, Ethanone, 1-[3-(beta-D-glucopyranosyloxy)-4-hydroxyphenyl]-, 1-(4-Hydroxy-3-(((2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl)oxy)phenyl)ethan-1-one, 1-(4-Hydroxy-3-{[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}phenyl)ethan-1-one, CHEMBL1092512, SCHEMBL29613656, DTXSID801216422, 5-Acetyl-2-hydroxyphenyl beta-D-glucopyranoside, 1-(3-(.BETA.-D-GLUCOPYRANOSYLOXY)-4-HYDROXYPHENYL)ETHANONE, ETHANONE, 1-(3-(.BETA.-D-GLUCOPYRANOSYLOXY)-4-HYDROXYPHENYL)-
Theoretical properties:
molecular_formula: C14H18O8
molecular_weight: 314.29 g/mol
exact_mass: 314.10016753 g/mol
formal_charge: 0
hydrogen_bond_donor_count: 5
hydrogen_bond_acceptor_count: 8
rotatable_bond_count: 4
heavy_atom_count: 22
topological_polar_surface_area: 137 Å²
isotope_atom_count: 0
covalently_bonded_unit_count: 1
Physical properties:
Descriptions:
chembl: PUNGENIN is a small molecule listed in the ChEMBL database but has not progressed to an approved clinical phase.
wikipedia: Pungenin is a phenolic compound found in the needles of blue spruce (Picea pungens). It is the glucoside of 3,4-dihydroxyacetophenone.
Compound: Isopropenyl acetate
SMILES: O=C(OC(=C)C)C
InChIKey: HETCEOQFVDFGSY-UHFFFAOYSA-N
Synonyms: Isopropenyl acetate, 108-22-5, prop-1-en-2-yl acetate, 1-Methylvinyl acetate, 2-Acetoxypropene, 2-Acetoxypropylene, Methylvinyl acetate, Propen-2-yl acetate, 1-Propen-2-yl acetate, 1-PROPEN-2-OL, ACETATE, 1-Acetoxy-1-methylethylene, Acetic acid, isopropenyl ester, Isopropenylester kyseliny octove, 4AR9LAS337, DTXSID3031492, NSC-2197, DTXCID1011492, FEMA NO. 4152, RefChem:149787, 203-562-7, 2-Propenyl acetate, Acetic acid isopropenyl ester, NSC 2197, 1-Propen-2-ol, 2-acetate, MFCD00008709, Acetic acid 1-methylethenyl ester, ACETIC ACID,ISOPROPENYL ESTER, Isopropenyl acetate, 99%, WLN: 1VOY1 & U1, CAS-108-22-5, CCRIS 6537, 2-acetoxy-1-propene, HSDB 5383, EINECS 203-562-7, UN2403, ACETONE-ENOL ACETATE, 1-Propen-2-ol 2-acetate, BRN 1280347, UNII-4AR9LAS337, Isopropenylester kyseliny octove [Czech], AI3-17634, EC 203-562-7, SCHEMBL24573, 4-02-00-00179 (Beilstein Handbook Reference), SCHEMBL5070214, CHEMBL1385681, ISOPROPENYL ACETATE [MI], SCHEMBL22639079, SCHEMBL27257079, NSC2197, NSC8262, CHEBI:173340, NSC-8262, Tox21_201748, Tox21_303350, SBB056824, AKOS000121059, FI11118, UN 2403, Isopropenyl acetate, analytical standard, 1-PROPEN-2-OL, ACETATE [HSDB], NCGC00091671-01, NCGC00091671-02, NCGC00257444-01, NCGC00259297-01, LS-13048, DB-059717, A0035, NS00007489, ST50982765, EN300-15380, F520880, Isopropenyl acetate [UN2403]  [Flammable liquid], Q27259352, F0001-0160, InChI=1/C5H8O2/c1-4(2)7-5(3)6/h1H2,2-3H, Isopropenyl acetate, produced by Wacker Chemie AG, Burghausen, Germany, >=99.0% (GC), 24980-56-1
Theoretical properties:
molecular_formula: C5H8O2
molecular_weight: 100.12 g/mol
exact_mass: 100.052429494 g/mol
formal_charge: 0
hydrogen_bond_donor_count: 0
hydrogen_bond_acceptor_count: 2
rotatable_bond_count: 2
heavy_atom_count: 7
topological_polar_surface_area: 26.3 Å²
isotope_atom_count: 0
covalently_bonded_unit_count: 1
Physical properties:
physical_state: WATER WHITE LIQUID
color: WATER WHITE LIQUID
boiling_point: 97 °C
melting_point: -92.9 °C
density: 0.9090 g/cu cm at 20 °C
solubility: Soluble in ethanol and acetone, very soluble in ethyl ether.
flash_point: 60 °F (NFPA, 2010)
vapor_pressure: 45.2 [mmHg]
Descriptions:
pubchem: Isopropenyl acetate is an ester.
chembl: Unnamed Compound is a small molecule listed in the ChEMBL database but has not progressed to an approved clinical phase.
wikipedia: Isopropenyl acetate is an organic compound, which is the acetate ester of the enol tautomer of acetone.  This colorless liquid is significant commercially as the principal precursor to acetylacetone.  In organic synthesis, it is used to prepare enol acetates of ketones and acetonides from diols.
Compound: 2-Ethyl-2-oxazoline
SMILES: O1C(=NCC1)CC
InChIKey: NYEZZYQZRQDLEH-UHFFFAOYSA-N
Synonyms: 2-Ethyl-2-oxazoline, 10431-98-8, 2-Ethyloxazoline, Oxazole, 2-ethyl-4,5-dihydro-, 2-Ethyl-4,5-dihydro-oxazole, B8CD92T4P5, NSC-136557, DTXSID9065075, RefChem:6739, DTXCID9032876, 233-912-4, 2-ethyl-4,5-dihydrooxazole, 2-Ethyl-4,5-dihydro-1,3-oxazole, 2-Oxazoline, 2-ethyl-, MFCD00005302, UNII-B8CD92T4P5, ethyl oxazoline, EINECS 233-912-4, Oxazole,5-dihydro-, Me-PEtOx-OH, NSC 136557, starbld0019600, SCHEMBL25266, SCHEMBL189353, orb3029988, SCHEMBL5950777, 2-Ethyl-2-oxazoline, >=99%, Fr14508, NSC136557, AKOS015912733, FE01976, 2-Ethyl-4,5-dihydro-1,3-oxazole #, SY011237, DB-040532, E0373, NS00015772, E78873, Z-1053, Q26218964, F0001-0097, InChI=1/C5H9NO/c1-2-5-6-3-4-7-5/h2-4H2,1H
Theoretical properties:
molecular_formula: C5H9NO
molecular_weight: 99.13 g/mol
exact_mass: 99.068413911 g/mol
formal_charge: 0
hydrogen_bond_donor_count: 0
hydrogen_bond_acceptor_count: 2
rotatable_bond_count: 1
heavy_atom_count: 7
topological_polar_surface_area: 21.6 Å²
isotope_atom_count: 0
covalently_bonded_unit_count: 1
Physical properties:
vapor_pressure: 8.0 [mmHg]
Descriptions:
wikipedia: 2-Ethyl-2-oxazoline (EtOx) is an oxazoline which is used particularly as a monomer for the cationic ring-opening polymerization to poly(2-alkyloxazoline)s. This type of polymers are under investigation as readily water-soluble and biocompatible materials for biomedical applications.
Compound: N-HYDROXYPHTHALIMIDE
SMILES: O=C1N(O)C(=O)c2c1cccc2
InChIKey: CFMZSMGAMPBRBE-UHFFFAOYSA-N
Synonyms: N-HYDROXYPHTHALIMIDE, 524-38-9, 2-Hydroxyphthalimide, 1H-Isoindole-1,3(2H)-dione, 2-hydroxy-, Phthalimide, N-hydroxy-, BXI99M81X0, NSC-770, F 802, DTXSID7060170, RefChem:830142, DTXCID1041188, 208-358-1, 2-hydroxyisoindoline-1,3-dione, 2-Hydroxy-1H-isoindole-1,3(2H)-dione, 2-hydroxyisoindole-1,3-dione, MFCD00005891, 2-hydroxy-2,3-dihydro-1H-isoindole-1,3-dione, 2-oxidanylisoindole-1,3-dione, CHEMBL276057, 2-hydroxy-isoindole-1,3-dione, NHPI, Phthaloxime, NSC 770, EINECS 208-358-1, BRN 0131208, UNII-BXI99M81X0, AI3-52074, 2-Hydroxyisoindolin-1,3-dione, N-Hydroxyphalimide, N-hydoxyphthalimide, N-hydroxyphtalimide, N-hydroxypthalimide, N-hyroxyphthalimide, J66, N-hydroxy-phtalimide, N-hydroxylphthalimide, N-hydroxyphthalirnide, n-hydroxy phthalimide, N-hydroxy-phthalimide, N-(Hydroxy)phthalimide, SCHEMBL1410, N-Hydroxyphthalimide (NOP), N-Hydroxyphthalimide, 97%, N-(HYDROXY)PHTHALIMDE, WLN: T56 BVNVJ CQ, 5-21-11-00100 (Beilstein Handbook Reference), SCHEMBL134793, 1H-Isoindole-1, 2-hydroxy-, NSC770, orb3022706, 2-hydroxy-1,3-isoindolinedione, SCHEMBL12393395, SCHEMBL29361703, CFMZSMGAMPBRBE-UHFFFAOYSA-, N-HYDROXYPHTHALIMIDE [MI], HMS1667D19, HY-Y0396, 2-hydroxybenzo[c]azoline-1,3-dione, BBL009697, BDBM50125808, SBB009098, STL141048, 1,2-Benzenedicarboximide, N-hydroxy-, 2-hydroxybenzo[c]azolidine-1,3-dione, AKOS002387742, AB00534, CS-W008848, EBC-612721, FH41541, FS-3185, 2-hydroxy-1H-isoindol-1,3(2H)-dione, BP-31016, PD127779, 2-Hydroxy-1H-isoindole-1,3(2H)-dione #, H0395, NS00042393, ST50508947, EN300-86453, N-Hydroxyphthalimide, purum, >=98.0% (T), D77696, F079013, N-Hydroxyphthalimide, Vetec(TM) reagent grade, 97%, Q26296355, F1565-0110, InChI=1/C8H5NO3/c10-7-5-3-1-2-4-6(5)8(11)9(7)12/h1-4,12H, 3229-40-1
Theoretical properties:
molecular_formula: C8H5NO3
molecular_weight: 163.13 g/mol
exact_mass: 163.026943022 g/mol
formal_charge: 0
hydrogen_bond_donor_count: 1
hydrogen_bond_acceptor_count: 3
rotatable_bond_count: 0
heavy_atom_count: 12
topological_polar_surface_area: 57.6 Å²
isotope_atom_count: 0
covalently_bonded_unit_count: 1
Physical properties:
Descriptions:
chembl: Unnamed Compound is a small molecule listed in the ChEMBL database but has not progressed to an approved clinical phase.
wikipedia: N-Hydroxyphthalimide is the organic compound with the formula C6H4(CO)2NOH.  A white or yellow solid, it is a derivative of phthalimide. The compound is used as a catalyst in the synthesis of other organic compounds.  It is soluble in water and organic solvents such as acetic acid, ethyl acetate and acetonitrile.
SMILES: O=C(OC)/C=C/C(=O)N[C@H]1[C@@H]2Oc3c(O)ccc4c3[C@]25[C@](O)([C@H](N(CC6CC6)CC5)C4)CC1
InChIKey: PQKHESYTSKMWFP-WZJCLRDWSA-N
Theoretical properties:
Physical properties:
Descriptions:
chembl: Unnamed Compound is a small molecule listed in the ChEMBL database but has not progressed to an approved clinical phase.
SMILES: O=C(OC)/C=C/C(=O)N[C@H]1[C@@H]2Oc3c(O)ccc4c3[C@]25[C@](O)([C@H](N(C)CC5)C4)CC1
InChIKey: VYGVQURMYFVOPO-IRYZUVSXSA-N
Theoretical properties:
Physical properties:
Descriptions: