JAZL/ChemGist-CHON huggingface dataset:
Compound: acridone
SMILES: O=c1c2c([nH]c3c1cccc3)cccc2
InChIKey: FZEYVTFCMJSGMP-UHFFFAOYSA-N
Synonyms: acridone, 578-95-0, 9(10H)-Acridone, acridin-9(10H)-one, Acridanone, 9(10H)-ACRIDINONE, 10H-acridin-9-one, 6BK306GUQA, CHEBI:50756, NSC-408196, DTXSID8060371, 9-Azaanthracen-10-one, RefChem:109401, DTXCID8042264, 209-434-7, 9-Acridone, 9(10H)-Acridanone, 9-Acridanone, Acridin-9-one, 9,10-Dihydro-9-oxoacridine, MFCD00005019, 9,10-dihydroacridin-9-one, ACRIDIN-9-OL, Acridine, 9,10-dihydro-9-oxo-, 643-62-9, MLS000551242, 7H-Dibenz(a,j)acrid-14-one, SMR000112235, 10-hydroacridin-9-one, Acridine,10-dihydro-9-oxo-, 7H-DIBENZ[A,J]ACRID-14-ONE, 9-Acridinol, 9-hydroxyacridine, CCRIS 3317, EINECS 209-434-7, UNII-6BK306GUQA, NSC 408196, BRN 0007104, AI3-00868, 9(10H)acridone, Acridone (Standard), 9(10H) acridone, 9-(10H)acridone, 9(10)H-Acridone, acridine, 9-hydroxy-, Epitope ID:613411, cid_2015, SCHEMBL19289, 9,l0-Dihydro-9-oxoacridine, 5-21-09-00007 (Beilstein Handbook Reference), SCHEMBL243819, SCHEMBL557903, CHEMBL436589, orb1306784, SCHEMBL1750489, SCHEMBL4894495, SCHEMBL8884724, SCHEMBL9656803, 9(10H)-Acridanone, 99%, SCHEMBL15009544, SCHEMBL29196071, SCHEMBL29360611, SCHEMBL29641306, BDBM74759, NSC7664, HMS2271C03, HY-W007771R, NSC-7664, EBC-03659, MFCD00127712, MSK001921, NSC138672, NSC408196, SBB069416, STK803038, AKOS000119816, AKOS002257157, CS-W007771, FA01197, HY-W007771, MSK001921-100M, NSC-138672, NCGC00246256-01, Acridone Solution in Methanol, 100ug/mL, AS-17382, ST039863, SY035720, DB-053127, A0133, NS00006605, EN300-18139, C20142, AB00572676-08, AE-641/00183032, F078876, Q342721, Z57205009, F0486-2424, InChI=1/C13H9NO/c15-13-9-5-1-3-7-11(9)14-12-8-4-2-6-10(12)13/h1-8H,(H,14,15
Theoretical properties:
molecular_formula: C13H9NO
molecular_weight: 195.22 g/mol
exact_mass: 195.068413911 g/mol
formal_charge: 0
hydrogen_bond_donor_count: 1
hydrogen_bond_acceptor_count: 2
rotatable_bond_count: 0
heavy_atom_count: 15
topological_polar_surface_area: 29.1 Å²
isotope_atom_count: 0
covalently_bonded_unit_count: 1
Physical properties:
solubility: 4.7 [ug/mL] (The mean of the results at pH 7.4)
Descriptions:
pubchem: Acridone is a member of the class of acridines that is 9,10-dihydroacridine substituted by an oxo group at position 9. It is a member of acridines and a cyclic ketone.
chebi: A member of the class of  acridines that is 9,10-dihydroacridine substituted by an oxo group at position 9.
chembl: ACRIDONE is a small molecule listed in the ChEMBL database but has not progressed to an approved clinical phase.
wikipedia: Acridone is an organic compound based on the acridine skeleton, with a carbonyl group at the 9 position.
Compound: 143137-35-3
SMILES: O=C(NC1C2CCN(C1)CC2)C(=O)c3c4c(cccc4)n(c3)C
InChIKey: ZNAPADWWBWFMCQ-UHFFFAOYSA-N
Synonyms: 143137-35-3, X639VH5LHY, RS-56812, RS 56812, RS56812, RefChem:180072, N-(1-azabicyclo[2.2.2]octan-3-yl)-2-(1-methylindol-3-yl)-2-oxoacetamide, (R)-N-(1-Azabicyclo[2.2.2]oct-3-yl)-2-(1-methyl-1H-indol-3-yl)-2-(1-methyl-1H-indol-3-yl)-2-oxoacetamide hydrochloride, (R)-N-(1-AZABICYCLO[2.2.2]OCT-3-YL)-2-(1-METHYL-1H-INDOL-3-YL)-2-(1-METHYL-1H-INDOL-3-YL)-2-OXOACETA, SCHEMBL7379449, DTXSID80398179, N-(quinuclidin-3-yl)-2-(1-methyl-1 h-indol-3-yl)-2-oxo-acetamide, 1H-INDOLE-3-ACETAMIDE, N-1-AZABICYCLO(2.2.2)OCT-3-YL-1-METHYL-.ALPHA.-OXO-, N-(1-Azabicyclo[2.2.2]oct-3-yl)-2-(1-methyl-1H-indol-3-yl)-2-oxoacetamide, N-(1-Azabicyclo[2.2.2]octan-3-yl)-2-(1-methyl-1H-indol-3-yl)-2-oxoacetamide, N-1-AZABICYCLO(2.2.2)OCT-3-YL-1-METHYL-.ALPHA.-OXO-1H-INDOLE-3-ACETAMIDE
Theoretical properties:
molecular_formula: C18H21N3O2
molecular_weight: 311.4 g/mol
exact_mass: 311.16337692 g/mol
formal_charge: 0
hydrogen_bond_donor_count: 1
hydrogen_bond_acceptor_count: 3
rotatable_bond_count: 3
heavy_atom_count: 23
topological_polar_surface_area: 54.3 Å²
isotope_atom_count: 0
covalently_bonded_unit_count: 1
Physical properties:
Descriptions:
wikipedia: RS-56812 is a potent and selective partial agonist at the 5HT3 receptor. It has been shown to improve performance on animal tests of memory. Its use in humans is not well documented.
Compound: Bicyclo[2.1.0]pentane
SMILES: C12C(CC1)C2
InChIKey: MHLPKAGDPWUOOT-UHFFFAOYSA-N
Synonyms: Bicyclo[2.1.0]pentane, housane, BICYCLO(2.1.0)PENTANE, CHEBI:49287, DTXSID90870491, RefChem:146844, DTXCID60818209, MHLPKAGDPWUOOT-UHFFFAOYSA-N, 185-94-4, BICYCLO[2,1,0]PENTANE, WAV92PJQ5F, SCHEMBL27939, SCHEMBL71691, SCHEMBL375866, SCHEMBL376062, Q248842
Theoretical properties:
molecular_formula: C5H8
molecular_weight: 68.12 g/mol
exact_mass: 68.062600255 g/mol
formal_charge: 0
hydrogen_bond_donor_count: 0
hydrogen_bond_acceptor_count: 0
rotatable_bond_count: 0
heavy_atom_count: 5
isotope_atom_count: 0
covalently_bonded_unit_count: 1
Physical properties:
Descriptions:
pubchem: Housane is an ortho-fused bicyclic hydrocarbon.
wikipedia: Naphthalene is an organic compound with the chemical formula C10H8. It is a white crystalline solid with a characteristic odor that is detectable at concentrations as low as 0.08 ppm by mass. As an aromatic hydrocarbon, naphthalene's structure consists of a fused pair of benzene rings, making it a simple and rather symmetrical polycyclic aromatic hydrocarbon (PAH). It is the main ingredient of traditional mothballs.
SMILES: O=C(O[C@@H](C(=O)O)[C@@H](OC(=O)/C=C/c1cc(O)c(O)cc1)C(=O)O)/C=C/c2cc(O)c(O)cc2
InChIKey: YDDGKXBLOXEEMN-IABMMNSOSA-N
Theoretical properties:
Physical properties:
Descriptions:
chembl: CICHORIC ACID is a small molecule listed in the ChEMBL database but has not progressed to an approved clinical phase.
Compound: twistane
SMILES: C12C3CC(C(C1)CC3)CC2
InChIKey: AEVSQVUUXPSWPL-UHFFFAOYSA-N
Synonyms: twistane, 253-14-5, CHEBI:32904, DTXSID20420120, tricyclo[4.4.0.0(3,8)]decane, Tricyclo(4.4.0.03,8)decane, Tricyclo[4.4.0.03,8]decane, tricyclo(4.4.0.0(3,8))decane, RefChem:1100372, DTXCID50370967, 4T296B0U5O, Tricyclo[4.4.0.03,8]decane(7CI,8CI,9CI), SCHEMBL458198, Tricyclo[4.4.0.0~3,8~]decane, Q1956169
Theoretical properties:
Physical properties:
Descriptions:
wikipedia: Twistane (IUPAC name: tricyclo[4.4.0.03,8]decane) is an organic compound with the formula C10H16. It is a cycloalkane and an isomer of the simplest diamondoid, adamantane, and like adamantane, is not very volatile. Twistane was named for the way its rings are permanently forced into the cyclohexane conformation known as the "twist-boat". The compound was first reported by Whitlock in 1962.
Compound: 864445-43-2
SMILES: O=C(c1c2c(cccc2)n(c1)CCCCC)Cc3c(OC)cccc3
InChIKey: FFLSJIQJQKDDCM-UHFFFAOYSA-N
Synonyms: 864445-43-2, JWH-250, JWH 250, DEA No. 6250, 1-Pentyl-3-(2-methoxyphenylacetyl)indole, IP9911R8A0, J2.884.535I, DTXSID40235556, JWH250, RefChem:792608, DTXCID70158047, 2-(2-Methoxyphenyl)-1-(1-pentyl-1H-indol-3-yl)ethanone, 2-(2-methoxyphenyl)-1-(1-pentylindol-3-yl)ethanone, UNII-IP9911R8A0, CHEMBL188031, 2-(2-methoxyphenyl)-1-(1-pentyl-1H-indol-3-yl)ethan-1-one, C22H25NO2, JWH 250 (1.0 mg/mL in Methanol), Ethanone, 2-(2-methoxyphenyl)-1-(1-pentyl-1H-indol-3-yl)-, JWH-250, SCHEMBL11983322, SCHEMBL29359634, JWH-250, 1mg/ml in Methanol, BRC83353, JWH-250, 0.1mg/ml in Methanol, BDBM50170335, JWH 250 (1 mg/mL in Methanol), AKOS015999864, CCG-208724, DS-3158, FJ24748, NCGC00386575-01, NS00002333, Q4041747, JWH-250 (1-pentyl-3-(2-methoxyphenylacetyl)indole), 2-(2-Methoxy-phenyl)-1-(1-pentyl-1H-indol-3-yl)-ethanone, Ethanone, 2-(2-methoxyphenyl)-1-(1-pentyl-1H-indol-3-yl)-, JWH-250 (2-(2-Methoxyphenyl)-1-(1-pentylindol-3-yl)ethanone), JWH-250 (2-(2-Methoxyphenyl)-1-(1-pentylindol-3-yl)ethanone) 0.1 mg/ml in Acetonitrile, JWH-250 (2-(2-Methoxyphenyl)-1-(1-pentylindol-3-yl)ethanone) 1.0 mg/ml in Acetonitrile
Theoretical properties:
molecular_formula: C22H25NO2
molecular_weight: 335.4 g/mol
exact_mass: 335.188529040 g/mol
formal_charge: 0
hydrogen_bond_donor_count: 0
hydrogen_bond_acceptor_count: 2
rotatable_bond_count: 8
heavy_atom_count: 25
topological_polar_surface_area: 31.2 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: JWH-250 or (1-pentyl-3-(2-methoxyphenylacetyl)indole) is an analgesic chemical from the phenylacetylindole family that acts as a cannabinoid agonist at both the CB1 and CB2 receptors, with a Ki of 11 nM at CB1 and 33 nM at CB2. Unlike many of the older JWH series compounds, this compound does not have a naphthalene ring, instead occupying this position with a 2'-methoxy-phenylacetyl group, making JWH-250 a representative member of a new class of cannabinoid ligands. Other 2'-substituted analogues such as the methyl, chloro and bromo compounds are also active and somewhat more potent.
SMILES: O1c2c(c(OC)cc(c2)C(C(CC)C)(C)C)C3CC(C)=CCC3C1(C)C
InChIKey: BDJRWUBZMGSKHL-UHFFFAOYSA-N
Theoretical properties:
molecular_formula: C24H36O2
molecular_weight: 356.5 g/mol
exact_mass: 356.271530387 g/mol
formal_charge: 0
hydrogen_bond_donor_count: 0
hydrogen_bond_acceptor_count: 2
rotatable_bond_count: 4
heavy_atom_count: 26
topological_polar_surface_area: 18.5 Å²
isotope_atom_count: 0
covalently_bonded_unit_count: 1
Physical properties:
Descriptions:
Compound: Vadimezan
SMILES: O=c1c2c(oc3c1cccc3CC(=O)O)c(c(C)cc2)C
InChIKey: XGOYIMQSIKSOBS-UHFFFAOYSA-N
Synonyms: Vadimezan, 117570-53-3, DMXAA, 5,6-Mexaa, 2-(5,6-dimethyl-9-oxo-9H-xanthen-4-yl)acetic acid, AS-1404, 5,6-Dimethylxanthenone-4-acetic acid, ASA-404, ASA404, NSC-640488, 5,6-dimethylxanthenoneacetic acid, Dimethyloxoxanthene acetic acid, 5,6-Dimethyl-9-oxo-9H-xanthene-4-acetic acid, 9H-Xanthene-4-acetic acid, 5,6-dimethyl-9-oxo-, vadimezanum, NSC 640488, 5,6-Dimethyl xanthenone acetic acid, AS 1404, DTXSID2040949, CHEBI:75934, 0829J8133H, (5,6-dimethyl-9-oxoxanthen-4-yl)acetic acid, 5,6-MexXAA, RefChem:193484, dimethylxanthenone acetic acid, DTXCID0020949, NSC640488, 700-141-4, DMXAA (Vadimezan), 5,6-Dimethylxantheonone-4-acetic Acid, 9H-Xanthene-4-aceticacid, 5,6-dimethyl-9-oxo-, Vadimezan [INN], (5,6-Dimethyl-9-oxo-xanthen)-4-acetic acid, Vadimezan (DMXAA), (5,6-dimethyl-9-oxo-9H-xanthen-4-yl)acetic acid, MFCD00870555, 2-(5,6-dimethyl-9-oxoxanthen-4-yl)acetic acid, (5,6-Dimethyl-9-oxo-9H-xanthen-4-yl)-acetic acid, ASA 404, 6-MeXAA, AS1404, 4qxo, 4qxq, 4qxr, XGOYIMQSIKSOBS-UHFFFAOYSA-N, UNII-0829J8133H, 1YE, DMXAA?, EC 700-141-4, R-1564, VADIMEZAN [WHO-DD], 2-(5,6-dimethyl-9-oxo-xanthen-4-yl)acetic acid, MLS006011075, CHEMBL71263, SCHEMBL111183, orb1300915, SCHEMBL29356696, SCHEMBL29363732, EX-A010, GLXC-06149, HMS3654J22, BDBM50511078, NSC828317, DMXAA, >=98% (HPLC), solid, AKOS015918030, CCG-267263, CS-5277, DB06235, FV65202, NSC-828317, SB19392, NCGC00165783-01, NCGC00165783-02, NCGC00165783-04, AC-24559, AS-16852, HY-10964, SMR004702863, D5235, NS00005518, S1537, SW219898-1, EN300-396606, F049890, Q7908310, BRD-K27938825-001-02-4, 5,6-Dimethylxanthenone-4-acetic acid; 5,6-Dimethylxantheonone-4-acetic Acid
Theoretical properties:
molecular_formula: C17H14O4
molecular_weight: 282.29 g/mol
exact_mass: 282.08920892 g/mol
formal_charge: 0
hydrogen_bond_donor_count: 1
hydrogen_bond_acceptor_count: 4
rotatable_bond_count: 2
heavy_atom_count: 21
topological_polar_surface_area: 63.6 Å²
isotope_atom_count: 0
covalently_bonded_unit_count: 1
Physical properties:
Descriptions:
pubchem: Vadimezan is a monocarboxylic acid that is acetic acid in which one of the methyl hydrogens is replaced by a 5,6-dimethyl-9-oxoxanthen-4-yl group. It has a role as an antineoplastic agent. It is a monocarboxylic acid and a member of xanthones.
chebi: A monocarboxylic acid that is acetic acid in which one of the methyl hydrogens is replaced by a 5,6-dimethyl-9-oxoxanthen-4-yl group.
chembl: VADIMEZAN is a small molecule listed in the ChEMBL database and has reached clinical trial phase 3.0.
wikipedia: Vadimezan (also known as or ASA404 and dimethylxanthenone acetic acid or DMXAA) is a tumor-vascular disrupting agent (tumor-VDA) that attacks the blood supply of a cancerous tumor to cause tumor regression.
Compound: Nemertelline
SMILES: n1c(c(-c2cc(ncc2)-c3cnccc3)ccc1)-c4cnccc4
InChIKey: SWWRILUGNLIYGG-UHFFFAOYSA-N
Synonyms: Nemertelline, 59697-14-2, 2-pyridin-3-yl-3-(2-pyridin-3-ylpyridin-4-yl)pyridine, 3,2':3',2'':4'',3'''-Quaterpyridine, 45M2T55WTP, DTXSID80208401, RefChem:165044, DTXCID60130892, 3,2':3',4'':2'',3'''-Quaterpyridine, BRN 1132819, 3,2':3',2'':4'',3'''-Tetrapyridyl, UNII-45M2T55WTP, orb2814827, SCHEMBL5142414, CHEMBL4793399, CHEBI:80862, MFCD09743384, 3,2:3,4:2,3-QUATERPYRIDINE, DB-228247, NS00075522, [3,2':3',4'':2'',3]-Quaterpyridine, C17016, 3-{[2,3'-bipyridin]-4-yl}-2,3'-bipyridine, Q1216354, 1~3~,2~2~:2~3~,3~4~:3~2~,4~3~-Quaterpyridine, [3,2':3',4'':2'',3''']-QUATERPYRIDINE;NEMERTELLINE;[3,2':3',4;3,2':3',2'':4'',3'''-Quaterpyridine;3,2':3',2'':4'',3'''-Tetrapyridyl;Brn 1132819
Theoretical properties:
molecular_formula: C20H14N4
molecular_weight: 310.4 g/mol
exact_mass: 310.121846464 g/mol
formal_charge: 0
hydrogen_bond_donor_count: 0
hydrogen_bond_acceptor_count: 4
rotatable_bond_count: 3
heavy_atom_count: 24
topological_polar_surface_area: 51.6 Å²
isotope_atom_count: 0
covalently_bonded_unit_count: 1
Physical properties:
Descriptions:
pubchem: Nemertelline is a member of bipyridines.
chembl: Unnamed Compound is a unknown listed in the ChEMBL database but has not progressed to an approved clinical phase.
wikipedia: Nemertelline is a neurotoxic tetra-pyridine compound originally found in the marine ribbon worm Amphiporus angulatus. These worms produce a variety of toxins which are used both in hunting down prey and in defending themselves from predators. Interest in potential application of this compound as an antifouling agent for boats and other marine installations has led to attempts to produce it synthetically by convenient routes. This compound is highly toxic to crustaceans but not mammals and is similar to the plant alkaloid nicotelline in structure.
Compound: GUANADREL
SMILES: O1C2(OCC1CN=C(N)N)CCCCC2
InChIKey: HPBNRIOWIXYZFK-UHFFFAOYSA-N
Synonyms: GUANADREL, 40580-59-4, Guanadrelum, (1,4-Dioxaspiro(4.5)dec-2-ylmethyl)guanidine, CHEBI:5555, 765C9332T4, DTXSID2048533, 1-{1,4-dioxaspiro[4.5]decan-2-ylmethyl}guanidine, 1-(1,4-dioxaspiro(4.5)decan-2-ylmethyl)guanidine, RefChem:144631, DTXCID8028000, Guanadrel [INN], Guanadrelum [INN-Latin], N-(1,4-Dioxaspiro[4.5]dec-2-ylmethyl)guanidine, 2-(1,4-dioxaspiro[4.5]decan-3-ylmethyl)guanidine, Guanadrel (INN), Hylorel (TN), UNII-765C9332T4, GUANADREL [MI], Prestwick0_000767, Prestwick1_000767, Prestwick2_000767, Prestwick3_000767, GUANADREL [VANDF], GUANADREL [WHO-DD], CHEMBL1037, BSPBio_000814, SCHEMBL180963, SPBio_002753, 2-((1,4-dioxaspiro[4.5]decan-2-yl)methyl)guanidine, BPBio1_000896, GTPL7193, orb1685321, SCHEMBL23858317, EX-A4513, EBC-44031, AKOS026777091, DB00226, HY-W376701, NCGC00179419-01, NCGC00179419-05, DA-63964, MS-23168, AB00513917, CS-0487434, C07035, D08029, F95296, AB00513917_02, 1-(1,4-dioxaspiro[4.5]dec-2-ylmethyl)guanidine, EN300-37158524, L001259, Q5613557, BRD-A14262390-065-01-8, N-[(1,4-Dioxaspiro[4.5]decan-2-yl)methyl]guanidine, N''-({1,4-dioxaspiro[4.5]decan-2-yl}methyl)guanidine, GUANIDINE (1,4-DIOXASPIRO(4.5)DEC-2-YLMETHYL)-
Theoretical properties:
molecular_formula: C10H19N3O2
molecular_weight: 213.28 g/mol
exact_mass: 213.147726857 g/mol
formal_charge: 0
hydrogen_bond_donor_count: 2
hydrogen_bond_acceptor_count: 3
rotatable_bond_count: 2
heavy_atom_count: 15
topological_polar_surface_area: 82.9 Å²
isotope_atom_count: 0
covalently_bonded_unit_count: 1
Physical properties:
melting_point: 213.5-215
solubility: 1.93e+00 g/L
Descriptions:
pubchem: Guanadrel is a spiroketal resulting from the formal condensation of the keto group of cyclohexanone with the hydroxy groups of 1-(2,3-dihydroxypropyl)guanidine. A postganglionic adrenergic blocking agent formerly used (generally as the sulfate salt) for the management of hypertension, it has been largely superseded by other drugs less likely to cause orthostatic hypotension (dizzy spells on standing up or stretching). It has a role as an antihypertensive agent and an adrenergic antagonist. It is a member of guanidines and a spiroketal. It is a conjugate base of a guanadrel(1+).
chebi: A spiroketal resulting from the formal condensation of the keto group of cyclohexanone with the hydroxy groups of 1-(2,3-dihydroxypropyl)guanidine. A postganglionic adrenergic blocking agent formerly used (generally as the sulfate salt) for the management of hypertension, it has been largely superseded by other drugs less likely to cause orthostatic hypotension (dizzy spells on standing up or stretching).
chembl: GUANADREL is a small molecule listed in the ChEMBL database and has reached clinical trial phase 4.0.
wikipedia: Guanadrel is an antihypertensive agent. It is used in the form of its sulfate.
Compound: Brooker's merocyanine
SMILES: O=C1C=CC(=CC=C2C=CN(C)C=C2)C=C1
InChIKey: DBOHWMPKJCJANT-UHFFFAOYSA-N
Synonyms: Brooker's merocyanine, K765RJZ7AS, NSC-87344, 4'-Hydroxy-1-methylstilbazolium betaine, 4-[(1-methyl-4(1h)-pyridinylidene)ethylidene]-2,5-cyclohexadien-1-one, 2,5-Cyclohexadien-1-one, 4-[2-(1-methyl-4(1H)-pyridinylidene)ethylidene]-, 4-((1-Methyl-4(1H)-pyridinylidene)ethylidene)-2,5-cyclohexadien-1-one, 2,5-Cyclohexadien-1-one, 4-((1-methyl-4(1H)-pyridinylidene)ethylidene)-, 2,5-Cyclohexadien-1-one, 4-(2-(1-methyl-4(1H)-pyridinylidene)ethylidene)-, RefChem:508794, 23302-83-2, 4-[2-(1-methylpyridin-4(1h)-ylidene)ethylidene]cyclohexa-2,5-dien-1-one, MFCD00010099, MOED, MLS000737143, 4-(2-(1-Methylpyridin-4(1H)-ylidene)ethylidene)cyclohexa-2,5-dienone, 4-[2-(1-methylpyridin-4-ylidene)ethylidene]cyclohexa-2,5-dien-1-one, NSC87344, 4-[2-(1-methyl-1,4-dihydropyridin-4-ylidene)ethylidene]cyclohexa-2,5-dien-1-one, SMR000528389, 4-[2-(1-methyl-4-pyridylidene)ethylidene]cyclohexa-2,5-dien-1-one, 4-(2-(1-Methylpyridin-4(1H)-ylidene)ethylidene)cyclohexa-2,5-dien-1-one, Brooker's merocyanine dye, UNII-K765RJZ7AS, NCIOpen2_005368, cid_258436, SCHEMBL1454345, CHEMBL1564141, BDBM88937, DTXSID70293129, HMS2885L12, STL297673, 2,5-Cyclohexadien-1-one,4-[2-(1-methyl-4(1H)-pyridinylidene)ethylidene]-, AKOS001645091, CCG-108816, NCGC00246890-01, FB171905, NS-02376, V10002, SR-01000081589, Q4974520, SR-01000081589-1, 1-Methyl-4-[(4-oxocyclohexadienylidene)ethylidene]-1,4-dihydropyridine, 4-[2-(1-methyl-1h-pyridin-4-ylidene)-ethylidene]-cyclohexa-2,5-dienone, 4-[2-(1-Methyl-4(1H)-pyridinylidene)ethylidene]-2,5-cyclohexadien-1-one, 4-[2-(1-methyl-4-pyridinylidene)ethylidene]-1-cyclohexa-2,5-dienone
Theoretical properties:
molecular_formula: C14H13NO
molecular_weight: 211.26 g/mol
exact_mass: 211.099714038 g/mol
formal_charge: 0
hydrogen_bond_donor_count: 0
hydrogen_bond_acceptor_count: 2
rotatable_bond_count: 1
heavy_atom_count: 16
topological_polar_surface_area: 20.3 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: Brooker's merocyanine (1-methyl-4-[(oxocyclohexadienylidene)ethylidene]-1,4-dihydropyridine, MOED) is an organic dye belonging to the class of merocyanines.
MOED is notable for its solvatochromic properties, meaning it changes color depending on the solvent in which it is dissolved.
As shown in the structural formula, MOED can be depicted using two resonance structures: neutral and zwitterionic. Research indicates that the zwitterionic structure is the major contributor to resonance hybrid when the compound exists in polar solvents such as water, and the neutral form when it exists in nonpolar solvents such as chloroform.
Compound: 3-METHYLPENTANE
SMILES: C(CC)(CC)C
InChIKey: PFEOZHBOMNWTJB-UHFFFAOYSA-N
Synonyms: 3-METHYLPENTANE, 96-14-0, Pentane, 3-methyl-, Diethylmethylmethane, 3-Methyl-pentane, XD8O3ML76T, NSC-66497, DTXSID8052647, CHEBI:88373, RefChem:94946, DTXCID9031220, 202-481-4, MFCD00009342, UNII-XD8O3ML76T, HSDB 5300, 3-methyl pentane, EINECS 202-481-4, NSC 66497, AI3-28852, 1,2-DIMETHYLBUTENE, SCHEMBL7571, SCHEMBL7653, SCHEMBL7654, SCHEMBL7749, 3-Methylpentane, >=99%, SCHEMBL23426, SCHEMBL38014, SCHEMBL43065, SCHEMBL82999, SCHEMBL139163, SCHEMBL234230, SCHEMBL334454, SCHEMBL438407, SCHEMBL944656, (C2H5)2CHCH3, CHEMBL357767, SCHEMBL1004226, SCHEMBL1192434, SCHEMBL1192482, SCHEMBL1192726, SCHEMBL1193148, SCHEMBL1193181, SCHEMBL1461966, SCHEMBL1462282, SCHEMBL2879253, SCHEMBL2884883, SCHEMBL6558996, SCHEMBL6559856, SCHEMBL7940290, SCHEMBL8589235, SCHEMBL23908700, SCHEMBL29721641, NSC66497, 3-Methylpentane, analytical standard, MSK002038, AKOS015841880, MSK002038-100M, MSK002038-1000M, DB-057623, M0383, NS00004041, 3-Methylpentane Solution in Methanol, 100ug/mL, 3-Methylpentane Solution in Methanol, 1000ug/mL, Q223107, InChI=1/C6H14/c1-4-6(3)5-2/h6H,4-5H2,1-3H, Pentane, 3-methyl-; 3-Methylpentane; NSC 66497; UN 1208
Theoretical properties:
molecular_formula: C6H14
molecular_weight: 86.18 g/mol
exact_mass: 86.109550447 g/mol
formal_charge: 0
hydrogen_bond_donor_count: 0
hydrogen_bond_acceptor_count: 0
rotatable_bond_count: 2
heavy_atom_count: 6
isotope_atom_count: 0
covalently_bonded_unit_count: 1
Physical properties:
physical_state: Colorless liquid
color: Colorless liquid
boiling_point: 63.271 °C
melting_point: -162.9 °C
density: 0.66431 g/cu cm at 20 °C; 0.65976 g/cu cm at 25 °C
solubility: Sol in ethanol, carbon tetrachloride; miscible in ether, acetone, benzene, heptane
flash_point: -6.6 °C
vapor_pressure: 190.0 [mmHg]
Descriptions:
pubchem: 3-methylpentane is an alkane that is pentane which is substituted by a methyl group at position 3. It is used as a solvent in organic synthesis, as a lubricant and as a raw material for producing carbon black. It has a role as a non-polar solvent, an allelochemical and a human metabolite. It is a volatile organic compound and an alkane.
chebi: An alkane that is pentane which is substituted by a methyl group at position 3. It is used as a solvent in organic synthesis, as a lubricant and as a raw material for producing carbon black.
chembl: Unnamed Compound is a small molecule listed in the ChEMBL database but has not progressed to an approved clinical phase.
wikipedia: 3-Methylpentane is a branched alkane with the molecular formula C6H14. It is a structural isomer of hexane composed of a methyl group bonded to the third carbon atom in a pentane chain. It is of similar structure to the isomeric 2-methylpentane, which has the methyl group located on the second carbon of the pentane chain.
As of early 1990s, it was present in American and European gasoline in small amounts, and by 2011 its share in US gas varied between 1.5 and 6% It has close research and motor octane numbers of 74.5 and 74.3.
SMILES: O=[N+]([O-])c1cc(ccc1)C2C(=C(NC(=C2C(=O)OC)C)C)C(=O)OC/C=C/c3ccccc3
InChIKey: XTFPDGZNWTZCMF-DHZHZOJOSA-N
Theoretical properties:
Physical properties:
Descriptions:
chembl: PRANIDIPINE is a small molecule listed in the ChEMBL database and has reached clinical trial phase 2.0.