JAZL/ChemGist-CHON huggingface dataset:
Compound: 1H-1,2,3-Triazole
SMILES: n1ncc[nH]1
InChIKey: QWENRTYMTSOGBR-UHFFFAOYSA-N
Synonyms: 1H-1,2,3-Triazole, 288-36-8, 2H-1,2,3-triazole, 1,2,3-Triazole, 288-35-7, 1,2,3-1H-Triazole, 2H-triazole, Osotriazole, V-triazole, 27070-49-1, Triazacyclopentadiene, MFCD00014490, 2,3-Diazapyrrole, 1H-[1,2,3]triazole, 1~{H}-1,2,3-triazole, triazol, EM7554254W, 1H-(1,2,3)-triazole, 1H-[1,2,3]-triazole, 1,2,3-triazol, [1,2,3]triazole, 1H-1,2,3-triazol, Triazoles, racemic triazole, HUH, MFCD00962232, 1,2,3 triazole, 1h1,2,3-triazole, 1H-1,2,3 triazole, SCHEMBL102, 1-H-1,2,3-triazole, 2H-[1,2,3]triazole, SCHEMBL2467, SCHEMBL3906, SCHEMBL8902, SCHEMBL9328, 2h-1, 2, 3-triazole, SCHEMBL11024, SCHEMBL79804, SCHEMBL83260, 2H-(1,2,3)-triazole, SCHEMBL217055, SCHEMBL448917, SCHEMBL450214, 1-H-1, 2, 3-triazole, orb3029465, SCHEMBL1663778, SCHEMBL7331156, SCHEMBL7612876, CHEMBL2148102, SCHEMBL17204111, UNII-EM7554254W, CHEBI:35565, CHEBI:35566, DTXSID30870495, PDK0160, 1H-1,2,3-Triazole, 97%, CS-B1285, STR09959, BBL103173, SBB058566, STL556983, AKOS005207098, AB01140, FT00586, PS-9378, FT171052, PD207411, SY005819, DB-005092, DB-347068, NS00010866, ST51028403, T1880, EN300-27201, D70752, F051163, Q161297, F1905-7135, Z237528494, InChI=1/C2H3N3/c1-2-4-5-3-1/h1-2H,(H,3,4,5
Theoretical properties:
molecular_formula: C2H3N3
molecular_weight: 69.07 g/mol
exact_mass: 69.032697108 g/mol
formal_charge: 0
hydrogen_bond_donor_count: 1
hydrogen_bond_acceptor_count: 2
rotatable_bond_count: 0
heavy_atom_count: 5
topological_polar_surface_area: 41.6 Å²
isotope_atom_count: 0
covalently_bonded_unit_count: 1
Physical properties:
Descriptions:
pubchem: 1H-1,2,3-triazole is a 1,2,3-triazole. It is a tautomer of a 2H-1,2,3-triazole and a 4H-1,2,3-triazole.
chembl: Unnamed Compound is a small molecule listed in the ChEMBL database but has not progressed to an approved clinical phase.
wikipedia: 1,2,3-Triazole is one of a pair of isomeric chemical compounds with molecular formula C2H3N3, called triazoles, which have a five-membered ring of two carbon atoms and three nitrogen atoms. 1,2,3-Triazole is a basic aromatic heterocycle.
Compound: 77872-43-6
SMILES: Oc1c2c([nH]cc2CCN(C(C)C)C)ccc1
InChIKey: RXKGHZCQFXXWFQ-UHFFFAOYSA-N
Synonyms: 77872-43-6, 4-Hydroxy-N-methyl-N-isopropyltryptamine, 4GAJ9OJ8YZ, DTXSID30228492, 3-[2-[Methyl(1-methylethyl)amino]ethyl]-1H-indol-4-ol, 3-(2-(Methyl(1-methylethyl)amino)ethyl)-1H-indol-4-ol, RefChem:1066477, DTXCID50150983, 4-HO-MiPT, 4-HYDROXY-N-ISOPROPYL-N-METHYLTRYPTAMINE, 4-hydroxy MIPT, UNII-4GAJ9OJ8YZ, 3-[2-[methyl(propan-2-yl)amino]ethyl]-1H-indol-4-ol, 1H-Indol-4-ol, 3-[2-[methyl(1-methylethyl)amino]ethyl]-, 3-{2-[Methyl(propan-2-yl)amino]ethyl}-1H-indol-4-ol, HATS, MIPROCIN, 4-HYDROXY-MIPT, CHEMBL171419, SCHEMBL20970976, SCHEMBL29633090, RXKGHZCQFXXWFQ-UHFFFAOYSA-N, RYB52327, MFCD16293850, EN-0008, FH24436, PD020233, NS00017548, Q162772, 3-[2-[isopropyl(methyl)amino]ethyl]-1H-indol-4-ol
Theoretical properties:
molecular_formula: C14H20N2O
molecular_weight: 232.32 g/mol
exact_mass: 232.157563266 g/mol
formal_charge: 0
hydrogen_bond_donor_count: 2
hydrogen_bond_acceptor_count: 2
rotatable_bond_count: 4
heavy_atom_count: 17
topological_polar_surface_area: 39.3 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: 4-HO-MiPT, also known as 4-hydroxy-N-methyl-N-isopropyltryptamine or as miprocin, is a psychedelic drug of the tryptamine and 4-hydroxytryptamine families related to psilocin (4-HO-DMT). It appears to be similar to psilocin in terms of onset, duration, and effects. The drug is taken orally.
It acts as a non-selective serotonin receptor agonist, including of the serotonin 5-HT2A receptor among others. The drug is closely related structurally to MiPT, 4-HO-DiPT, and psilocin (4-HO-DMT).
4-HO-MiPT was first described in the literature by David Repke and colleagues in 1981. Its effects in humans were subsequently described by Repke and Alexander Shulgin in 1985 and 1997.
Compound: 2,5-Dimethoxybenzaldehyde
SMILES: O=Cc1c(OC)ccc(c1)OC
InChIKey: AFUKNJHPZAVHGQ-UHFFFAOYSA-N
Synonyms: 2,5-Dimethoxybenzaldehyde, 93-02-7, Benzaldehyde, 2,5-dimethoxy-, W49S1PPL78, DTXSID5052620, NSC-6315, DTXCID9031193, RefChem:82908, 202-211-5, 2,5-Dimethoxy benzaldehyde, MFCD00003314, NSC 6315, 2,5-dimethoxy-benzaldehyde, EINECS 202-211-5, BRN 0509301, UNII-W49S1PPL78, AI3-19307, NSC6315, Berberine Impurity 11, 2,5-dimethoxybenzaldehye, 2.5-dimethoxybenzaldehyde, 2,5 -dimethoxybenzaldehyde, SCHEMBL172939, orb3023781, SCHEMBL1799316, CHEMBL3560070, SCHEMBL29392394, 2,5-Dimethoxybenzaldehyde, 99%, CHEBI:183284, DIMETHOXYBENZALDEHYDE, 2,5-, Tox21_303938, BBL023745, SBB040207, STK301598, AKOS000118971, AC-8438, CS-W007635, FD22197, PS-6288, CAS-93-02-7, NCGC00357176-01, SY003540, DB-020095, D1111, NS00039516, ST45061323, 2-Hydroxy-5-methoxybenzaldehyde, methyl ether, F036357, Q4596796, F2190-0615, 2,5-Dimethoxybenzaldehyde, Vetec(TM) reagent grade, 98%, InChI=1/C9H10O3/c1-11-8-3-4-9(12-2)7(5-8)6-10/h3-6H,1-2H
Theoretical properties:
molecular_formula: C9H10O3
molecular_weight: 166.17 g/mol
exact_mass: 166.062994177 g/mol
formal_charge: 0
hydrogen_bond_donor_count: 0
hydrogen_bond_acceptor_count: 3
rotatable_bond_count: 3
heavy_atom_count: 12
topological_polar_surface_area: 35.5 Å²
isotope_atom_count: 0
covalently_bonded_unit_count: 1
Physical properties:
vapor_pressure: 0.01 [mmHg]
Descriptions:
pubchem: 2,5-dimethoxy-Benzaldehyde is a dimethoxybenzene.
chembl: Unnamed Compound is a small molecule listed in the ChEMBL database but has not progressed to an approved clinical phase.
wikipedia: 2,5-Dimethoxybenzaldehyde is an organic compound and a benzaldehyde derivative. One of its uses is the production of 2,5-dimethoxyphenethylamine, also known as 2C-H. 2C-H is used to produce many other substituted phenethylamines such as 2C-B, 2C-I and 2C-C.
Compound: PERHEXILINE
SMILES: N1C(CCCC1)CC(C2CCCCC2)C3CCCCC3
InChIKey: CYXKNKQEMFBLER-UHFFFAOYSA-N
Synonyms: PERHEXILINE, 2-(2,2-Dicyclohexylethyl)piperidine, Perhexilene, 6621-47-2, Perhexilina, Piperidine, 2-(2,2-dicyclohexylethyl)-, Perhexilinum, DTXSID7023439, KU65374X44, CHEBI:35553, RefChem:860305, DTXCID603439, C08EX02, 229-569-5, (+)-2-(2,2-Dicyclohexylethyl)piperidine, Perhexilinum [INN-Latin], Perhexilina [INN-Spanish], (-)-2-(2,2-Dicyclohexylethyl)piperidine, 39648-48-1, Perhexiline (INN), CHEMBL75880, perhexilline, PERHEXILINE [INN], Perhexiline [INN:BAN], 39648-47-0, EINECS 229-569-5, UNII-KU65374X44, 2-[2,2-DICYCLOHEXYLETHYL]PIPERIDINE MALEATE SALT, EINECS 252-426-3, EINECS 254-558-7, EINECS 254-559-2, Piperidine, 2-(2,2-dicyclohexylethyl)-, (2Z)-2-butenedioate (1:1), Spectrum_000013, (1)-2-(2,2-Dicyclohexylethyl)piperidine, PERHEXILINE [MI], Prestwick0_000286, Prestwick1_000286, Prestwick2_000286, Prestwick3_000286, Spectrum2_001539, Spectrum3_001579, Spectrum4_000173, Spectrum5_001084, Oprea1_365504, BSPBio_000192, BSPBio_003118, KBioGR_000685, KBioSS_000353, PERHEXILINE [WHO-DD], DivK1c_000542, SCHEMBL114894, SPBio_001358, SPBio_002411, BPBio1_000212, orb1689514, BDBM61402, cid_5284439, KBio1_000542, KBio2_000353, KBio2_002921, KBio2_005489, KBio3_002618, NINDS_000542, HY-B1334, EBC-26416, DB01074, IDI1_000542, NCGC00018261-02, NCGC00018261-05, 35193-73-8, DA-66583, SBI-0051794.P002, AB00053656, CS-0013087, NS00008350, D08340, 2-(2,2-dicyclohexylethyl)piperidine;maleic acid, AB00053656_22, EN300-18567360, (+/-)-2-(2,2-DICYCLOHEXYLETHYL)PIPERIDINE, Q1232737, BRD-A19633847-050-32-1, (Z)-2-butenedioic acid;2-(2,2-dicyclohexylethyl)piperidine
Theoretical properties:
molecular_formula: C19H35N
molecular_weight: 277.5 g/mol
exact_mass: 277.276950121 g/mol
formal_charge: 0
hydrogen_bond_donor_count: 1
hydrogen_bond_acceptor_count: 1
rotatable_bond_count: 4
heavy_atom_count: 20
topological_polar_surface_area: 12 Å²
isotope_atom_count: 0
covalently_bonded_unit_count: 1
Physical properties:
Descriptions:
pubchem: Perhexiline is a member of piperidines. It has a role as a cardiovascular drug.
chembl: PERHEXILINE is a small molecule listed in the ChEMBL database and has reached clinical trial phase 4.0.
wikipedia: Perhexiline (Pexsig) is a prophylactic antianginal agent used primarily in Australia and New Zealand. Perhexiline is thought to act by inhibiting mitochondrial carnitine palmitoyltransferase-1. This shifts myocardial metabolism from fatty acid to glucose utilisation which results in increased ATP production for the same O2 consumption and consequently increases myocardial efficiency. Its clinical use has been limited by its narrow therapeutic index and high inter- and intra-individual pharmacokinetic variability. It was outlawed in many countries due to its adverse effects on poor metabolisers (PM). The product has been reintroduced for patients who have contraindications, or have not responded to other treatments for angina.
Compound: 1,2,4-TRIAZOLE
SMILES: n1[nH]cnc1
InChIKey: NSPMIYGKQJPBQR-UHFFFAOYSA-N
Synonyms: 1,2,4-TRIAZOLE, 1H-1,2,4-Triazole, 288-88-0, Pyrrodiazole, s-Triazole, DTXSID6027131, 10MS0Y1RDI, NSC-83128, DTXCID207131, CHEBI:35550, RefChem:908322, CHEBI:35560, 206-022-9, 4H-1,2,4-triazole, 63598-71-0, 1,2,4-1H-Triazole, MFCD00005228, 1H-1,2,4-triazol, 1,2,4 triazole, C2H3N3, 736917-78-5, 1H-[1,2,4]triazole, (1,2,4)-triazole, [1,2,4]-triazole, Triazole-[13C2,15N3], 1,2,4-triazol, 4H-1,2,4-Triazole (VAN), EINECS 206-022-9, NSC 83128, UNII-10MS0Y1RDI, AI3-51031, HSDB 7860, 1,4-Triazole, 1,2,4triazole, azole fungicide TP1, MFCD01941334, 1,3,4-triazole, 1H-1,4-Triazole, 4H-1,4-Triazole, [1,2,4]triazole, 1,2, 4-triazole, 1,2,4,-triazole, [1,2,4]triazol, [1.2.4]-triazole, 1, 2, 4 triazole, [1,2,4]-triazol, Fluconazole Impurity 20, EC 206-022-9, SCHEMBL1485, SCHEMBL2562, SCHEMBL5149, 1 H-1,2,4-Triazole, SCHEMBL18296, SCHEMBL27820, SCHEMBL30123, SCHEMBL30405, SCHEMBL78771, 1H-[1,2,4]-triazole, CHEMBL15571, SCHEMBL291149, 1,2,4-Triazole, 98%, orb3029462, SCHEMBL1245564, SCHEMBL1366183, SCHEMBL1664135, SCHEMBL5463326, SCHEMBL6008020, NIOSH/XZ3807000, CHEBI:46077, PDK0163, EFINACONAZOLE METABOLITE H1, CS-D1150, HY-Y0219, NSC83128, TRIAZOLE, 1H,1,2,4-, Tox21_300113, CGA-71019, MSK157289, SBB040922, STK366100, 1H-1,2,4-TRIAZOLE [MI], AKOS000120326, AKOS000269054, 1H-1,2,4-TRIAZOLE [HSDB], DB03594, EBC-381055, FT31679, PS-9377, NCGC00247903-01, NCGC00254087-01, BP-12667, CAS-288-88-0, PD059596, SY001414, DB-002017, DB-180418, CS-0368547, NS00004235, ST50214528, XZ38070000, EN300-20608, E76126, 1,2,4-Triazole, Vetec(TM) reagent grade, 98%, F043890, Q161300, F1918-0085, Z104479156
Theoretical properties:
molecular_formula: C2H3N3
molecular_weight: 69.07 g/mol
exact_mass: 69.032697108 g/mol
formal_charge: 0
hydrogen_bond_donor_count: 1
hydrogen_bond_acceptor_count: 2
rotatable_bond_count: 0
heavy_atom_count: 5
topological_polar_surface_area: 41.6 Å²
isotope_atom_count: 0
covalently_bonded_unit_count: 1
Physical properties:
physical_state: Needles from benzene/ethanol
color: Needles from benzene/ethanol
boiling_point: 260 °C (decomposes)
melting_point: 120-121 °C
density: 640 kg/m³
solubility: Soluble in water, ethanol
flash_point: 170 °C closed cup
vapor_pressure: 0.6 [mmHg]
Descriptions:
pubchem: 1H-1,2,4-triazole is a 1,2,4-triazole. It is a tautomer of a 3H-1,2,4-triazole and a 4H-1,2,4-triazole.
chembl: 1,2,4-TRIAZOLE is a small molecule listed in the ChEMBL database but has not progressed to an approved clinical phase.
wikipedia: 1,2,4-Triazole (as ligand in coordination compounds, Htrz abbreviation is sometimes used) is one of a pair of isomeric chemical compounds with molecular formula C2H3N3, called triazoles, which have a five-membered ring of two carbon atoms and three nitrogen atoms.  1,2,4-Triazole and its derivatives find use in a wide variety of applications.
Compound: 1,3,5-TRIOXANE
SMILES: O1COCOC1
InChIKey: BGJSXRVXTHVRSN-UHFFFAOYSA-N
Synonyms: 1,3,5-TRIOXANE, s-Trioxane, 110-88-3, Trioxymethylene, Trioxane, Metaformaldehyde, Triformol, Formaldehyde, trimer, Trioxan, sym-Trioxane, 1,3,5-Trioxacyclohexane, Aldeform, Marvosan, s-Trixane, Triossimetilene, Trioxymethyleen, Trioxymethylen, Trioxin, 1,3,5-Trioxan, DTXSID4021925, 46BNU65YNY, NSC-26347, DTXCID501925, CHEBI:38043, RefChem:412664, CHEBI:38044, 203-812-5, MFCD00006563, NSC 26347, Trioxymethyleen [Dutch], Trioxymethylen [German], Triossimetilene [Italian], CCRIS 4732, HSDB 3416, EINECS 203-812-5, UNII-46BNU65YNY, Paraformal, AI3-01363, s-Trioxan, 1,5-Trioxane, 1,5-Trioxan, 1.3,5-trioxane, 1,5-Trioxacyclohexane, S-TRIOXANE [MI], EC 203-812-5, WLN: T6O CO EOTJ, 1,3,5-Trioxane anhydrous, SCHEMBL22490, SCHEMBL270750, CHEMBL1495792, SCHEMBL15522455, 1,3,5-Trioxane, >=99%, 1,3,5-TRIOXANE [HSDB], NSC26347, Tox21_200942, BBL011407, SBB060143, STL146511, AKOS005721175, NCGC00091660-02, NCGC00258496-01, CAS-110-88-3, NS00010139, ST51046378, E78845, 1,3,5-Trioxane 100 microg/mL in Acetonitrile, F043874, Q424104, InChI=1/C3H6O3/c1-4-2-6-3-5-1/h1-3H, F0001-0229
Theoretical properties:
molecular_formula: C3H6O3
molecular_weight: 90.08 g/mol
exact_mass: 90.031694049 g/mol
formal_charge: 0
hydrogen_bond_donor_count: 0
hydrogen_bond_acceptor_count: 3
rotatable_bond_count: 0
heavy_atom_count: 6
topological_polar_surface_area: 27.7 Å²
isotope_atom_count: 0
covalently_bonded_unit_count: 1
Physical properties:
physical_state: CRYSTALLINE SOLID
color: CRYSTALLINE SOLID
odor: CHARACTERISTIC CHLOROFORM-LIKE ODOR
boiling_point: 238.1 °F at 759 mmHg (NTP, 1992)
melting_point: 147 °F (NTP, 1992)
density: 1.17 at 149 °F (NTP, 1992) - Denser than water; will sink
solubility: greater than or equal to 100 mg/mL at 68 °F (NTP, 1992)
flash_point: 113 °F (NTP, 1992)
vapor_pressure: 13 mmHg at 77 °F (NTP, 1992)
Descriptions:
pubchem: 1,3,5-trioxane is a saturated organic heteromonocyclic parent that is cyclohexane in which the carbon atoms at positions 1, 3 and 5 are replaced by oxygen atoms. It is a saturated organic heteromonocyclic parent and a trioxane.
chebi: A saturated organic heteromonocyclic parent that is cyclohexane in which the carbon atoms at positions 1, 3 and 5 are replaced by oxygen atoms.
chembl: Unnamed Compound is a small molecule listed in the ChEMBL database but has not progressed to an approved clinical phase.
wikipedia: 1,3,5-Trioxane, sometimes also called trioxane, is a chemical compound with molecular formula C3H6O3. It is a white, highly water-soluble solid with a chloroform-like odor. It is a stable cyclic trimer of formaldehyde, and one of the three trioxane isomers; its molecular backbone consists of a six-membered ring with three carbon atoms alternating with three oxygen atoms.
Compound: 1,2,4-TRIOXANE
SMILES: O1OCCOC1
InChIKey: FQERLIOIVXPZKH-UHFFFAOYSA-N
Synonyms: 1,2,4-TRIOXANE, X5CWB98J7S, 7049-17-4, DTXSID30616113, RefChem:71559, DTXCID50566868, As-trioxane, PM 443, UNII-X5CWB98J7S, SCHEMBL29967, SCHEMBL25228344, SCHEMBL25274857, SCHEMBL25281897, Q2806555
Theoretical properties:
molecular_formula: C3H6O3
molecular_weight: 90.08 g/mol
exact_mass: 90.031694049 g/mol
formal_charge: 0
hydrogen_bond_donor_count: 0
hydrogen_bond_acceptor_count: 3
rotatable_bond_count: 0
heavy_atom_count: 6
topological_polar_surface_area: 27.7 Å²
isotope_atom_count: 0
covalently_bonded_unit_count: 1
Physical properties:
Descriptions:
wikipedia: Trioxane refers to any of three isomeric organic compounds composed of a six-membered ring with three carbon atoms and three oxygen atoms, having the molecular formula C3H6O3.
Compound: SUCCINONITRILE
SMILES: N#CCCC#N
InChIKey: IAHFWCOBPZCAEA-UHFFFAOYSA-N
Synonyms: SUCCINONITRILE, Butanedinitrile, 110-61-2, 1,2-Dicyanoethane, Deprelin, Succinodinitrile, Dinile, Ethylene cyanide, Ethylene dicyanide, Dician, Suxil, 1,4-Butanedinitrile, Succinil, Disuxyl, Evanex, s-Dicyanoethane, Succinic acid nitrile, Succinic dinitrile, Succinic acid dinitrile, Sukcinonitril, sym-Dicyanoethane, USAF A-9442, Ethane, 1,2-dicyano-, Dicyanoethane, DTXSID9026059, 1R479O92DO, NSC-4852, DTXCID706059, RefChem:186355, 203-783-9, 1,2-dicyano-ethan, NSC 4852, MFCD00001949, Sukcinonitril [Czech], CCRIS 4720, HSDB 7190, EINECS 203-783-9, BRN 1098380, UNII-1R479O92DO, AI3-06591, Ethane,2-dicyano-, Succinonitrile, 99%, NCCH2CH2CN, WLN: NC2CN, ethane-1,2-dicarbonitrile, EC 203-783-9, SUCCINONITRILE [MI], SCHEMBL56391, SCHEMBL67757, SUCCINONITRILE [HSDB], MLS002152938, SCHEMBL8013952, SUCCINONITRILE [WHO-DD], CHEMBL1562258, NSC4852, Tox21_200635, BBL011331, SBB067430, STL146417, AKOS005721200, NCGC00091567-01, NCGC00091567-02, NCGC00258189-01, CAS-110-61-2, SMR001224533, Succinonitrile, purum, >=97.0% (GC), DB-060019, NS00007269, S0109, EN300-35675, E78950, F358338, InChI=1/C4H4N2/c5-3-1-2-4-6/h1-2H, Q3502773, F0001-0221
Theoretical properties:
molecular_formula: C4H4N2
molecular_weight: 80.09 g/mol
exact_mass: 80.037448136 g/mol
formal_charge: 0
hydrogen_bond_donor_count: 0
hydrogen_bond_acceptor_count: 2
rotatable_bond_count: 1
heavy_atom_count: 6
topological_polar_surface_area: 47.6 Å²
isotope_atom_count: 0
covalently_bonded_unit_count: 1
Physical properties:
physical_state: Colorless waxy solid
color: Colorless waxy solid
odor: Odorless
boiling_point: 509 to 513 °F at 760 mmHg (NTP, 1992)
melting_point: 135 to 136 °F (NTP, 1992)
density: 1.023 at 113 °F (NTP, 1992) - Denser than water; will sink
solubility: 50 to 100 mg/mL at 70 °F (NTP, 1992)
flash_point: 270 °F (NTP, 1992)
vapor_pressure: 2 mmHg at 392 °F (NTP, 1992)
Descriptions:
chembl: Unnamed Compound is a small molecule listed in the ChEMBL database but has not progressed to an approved clinical phase.
wikipedia: Succinonitrile, also butanedinitrile, is a nitrile, with the formula of C2H4(CN)2. It is an odorless, colorless to light brown crystal or colourless waxy solid which melts at 58 °C.
Succinonitrile is produced by the addition of hydrogen cyanide to acrylonitrile (hydrocyanation):

CH2=CHCN  +  HCN  →  NCCH2CH2CN
Hydrogenation of succinonitrile yields putrescine (1,4-diaminobutane).
Compound: Glutaronitrile
SMILES: N#CCCCC#N
InChIKey: ZTOMUSMDRMJOTH-UHFFFAOYSA-N
Synonyms: Glutaronitrile, PENTANEDINITRILE, 544-13-8, 1,3-Dicyanopropane, Glutarodinitrile, Glutaric acid dinitrile, 1,3-Trimethylenedinitrile, Pyrotartaric acid nitrile, Trimethylene dicyanide, Glutaric dinitrile, NSC 3807, EINECS 208-861-6, UNII-01ZI68F3CQ, BRN 1738385, 01ZI68F3CQ, AI3-07024, NSC-3807, GLUTARONITRILE [MI], DTXSID6060266, 4-02-00-01941 (Beilstein Handbook Reference), 1, 3-Dicyanopropane, RefChem:143703, DTXCID2041705, 208-861-6, InChI=1/C5H6N2/c6-4-2-1-3-5-7/h1-3H, ZTOMUSMDRMJOTH-UHFFFAOYSA-N, MFCD00001970, 903903-26-4, 1-(1-Ethylpropyl)-6-ethynyl-1,3-dihydro-2H-imidazo[4,5-b]pyrazin-2-one; CK 2017357, Glutaronitrile, 99%, WLN: NC3CN, propane-1,3-dicarbonitrile, SCHEMBL60384, SCHEMBL261763, SCHEMBL5452325, SCHEMBL28823382, NSC3807, 1,3-Dicyanopropane; Pentanedinitrile, SBB068303, AKOS000156040, DB-071848, G0072, NS00033078, D95363, EN300-300474, F241206, Q3059923, F0001-1431
Theoretical properties:
molecular_formula: C5H6N2
molecular_weight: 94.11 g/mol
exact_mass: 94.053098200 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: 47.6 Å²
isotope_atom_count: 0
covalently_bonded_unit_count: 1
Physical properties:
Descriptions:
wikipedia: Methyldibromo glutaronitrile (MDBGN) is a widely used preservative.
It is made by reacting bromine with 2-methyleneglutaronitrile below 30 °C. An allergy to the chemical can be discovered by performing a patch test.
Compound: ADIPONITRILE
SMILES: N#CCCCCC#N
InChIKey: BTGRAWJCKBQKAO-UHFFFAOYSA-N
Synonyms: ADIPONITRILE, Hexanedinitrile, 1,4-Dicyanobutane, 111-69-3, Adipodinitrile, Adipyldinitrile, Adipic acid dinitrile, Nitrile adipico, Tetramethylene dicyanide, Tetramethylene cyanide, Adipic acid nitrile, Adipinsaeuredinitril, Hexanedioic acid, dinitrile, SYT33B891I, DTXSID3021936, NSC-7617, DTXCID201936, adiponitril, RefChem:915174, 203-896-3, MFCD00001975, NSC 7617, butane-1,4-dicarbonitrile, Nitrile adipico [Italian], Adipinsaeuredinitril [German], CAS-111-69-3, CCRIS 4570, HSDB 627, EINECS 203-896-3, Hexanedioic acid dinitrile, UN2205, BRN 1740005, UNII-SYT33B891I, Adipic dinitrile, AI3-11080, EINECS 270-153-8, Adiponitrile, 99%, hexane-1,6-dinitrile, ADIPONITRILE [MI], BUTANEDICARBONITRILE, WLN: NC4CN, ADIPONITRILE [HSDB], EC 203-896-3, SCHEMBL59340, 4-02-00-01975 (Beilstein Handbook Reference), MLS002415709, SCHEMBL2453650, SCHEMBL6032146, CHEMBL2132938, NSC7617, HMS2268I10, Tox21_202183, Tox21_300026, Adiponitrile [UN2205]  [Poison], SBB060888, AKOS009031175, UN 2205, NCGC00090882-01, NCGC00090882-02, NCGC00090882-03, NCGC00254080-01, NCGC00259732-01, MS-20979, SMR001252282, A0168, NS00003321, ST51046986, EN300-21593, Q84062, Adiponitrile, >99%, acid <200 ppm, H2O <100 ppm, F1908-0128, InChI=1/C6H8N2/c7-5-3-1-2-4-6-8/h1-4H
Theoretical properties:
molecular_formula: C6H8N2
molecular_weight: 108.14 g/mol
exact_mass: 108.068748264 g/mol
formal_charge: 0
hydrogen_bond_donor_count: 0
hydrogen_bond_acceptor_count: 2
rotatable_bond_count: 3
heavy_atom_count: 8
topological_polar_surface_area: 47.6 Å²
isotope_atom_count: 0
covalently_bonded_unit_count: 1
Physical properties:
physical_state: NEEDLES FROM ETHER
color: NEEDLES FROM ETHER
odor: Practically odorless.
boiling_point: 563 °F at 760 mmHg (EPA, 1998)
melting_point: 36.1 °F (EPA, 1998)
density: 0.965 at 68 °F (EPA, 1998) - Less dense than water; will float
solubility: 50 to 100 mg/mL at 73 °F (NTP, 1992)
flash_point: 199.4 °F (EPA, 1998)
vapor_pressure: 2 mmHg at 246 °F (NTP, 1992)
Descriptions:
chembl: Unnamed Compound is a small molecule listed in the ChEMBL database but has not progressed to an approved clinical phase.
wikipedia: Adiponitrile is an organic compound with the chemical formula (CH2)4(CN)2. This viscous, colourless dinitrile is an important precursor to the polymer nylon 66. In 2005, about one million tonnes of adiponitrile were produced.