3,4-diaminobenzonitrile;1,3-dimethyl-2-oxobenzimidazole-5-carbonitrile;methane;2-oxo-1,3-dihydrobenzimidazole-5-carbonitrile

C27H29N9O2 — CID 157099123

IUPAC3,4-diaminobenzonitrile;1,3-dimethyl-2-oxobenzimidazole-5-carbonitrile;methane;2-oxo-1,3-dihydrobenzimidazole-5-carbonitrile
SMILESC.C.Cn1c(=O)n(C)c2cc(C#N)ccc21.N#Cc1ccc(N)c(N)c1.N#Cc1ccc2[nH]c(=O)[nH]c2c1
InChIInChI=1S/C10H9N3O.C8H5N3O.C7H7N3.2CH4/c1-12-8-4-3-7(6-11)5-9(8)13(2)10(12)14;9-4-5-1-2-6-7(3-5)11-8(12)10-6;8-4-5-1-2-6(9)7(10)3-5;;/h3-5H,1-2H3;1-3H,(H2,10,11,12);1-3H,9-10H2;2*1H4
InChIKeyAFOHASFXBROHKF-UHFFFAOYSA-N
MW511.59 g/mol
LogP3.47
Rot. Bonds

About 3,4-diaminobenzonitrile;1,3-dimethyl-2-oxobenzimidazole-5-carbonitrile;methane;2-oxo-1,3-dihydrobenzimidazole-5-carbonitrile

3,4-diaminobenzonitrile;1,3-dimethyl-2-oxobenzimidazole-5-carbonitrile;methane;2-oxo-1,3-dihydrobenzimidazole-5-carbonitrile (PubChem CID 157099123) has the molecular formula C27H29N9O2 and a molecular weight of 511.59 g/mol. Its IUPAC name is 3,4-diaminobenzonitrile;1,3-dimethyl-2-oxobenzimidazole-5-carbonitrile;methane;2-oxo-1,3-dihydrobenzimidazole-5-carbonitrile.

Molecular Properties

Compound Name3,4-diaminobenzonitrile;1,3-dimethyl-2-oxobenzimidazole-5-carbonitrile;methane;2-oxo-1,3-dihydrobenzimidazole-5-carbonitrile
PubChem CID157099123
Molecular FormulaC27H29N9O2
Molecular Weight511.59 g/mol
Exact Mass511.24
IUPAC Name3,4-diaminobenzonitrile;1,3-dimethyl-2-oxobenzimidazole-5-carbonitrile;methane;2-oxo-1,3-dihydrobenzimidazole-5-carbonitrile
SMILESC.C.Cn1c(=O)n(C)c2cc(C#N)ccc21.N#Cc1ccc(N)c(N)c1.N#Cc1ccc2[nH]c(=O)[nH]c2c1
InChIInChI=1S/C10H9N3O.C8H5N3O.C7H7N3.2CH4/c1-12-8-4-3-7(6-11)5-9(8)13(2)10(12)14;9-4-5-1-2-6-7(3-5)11-8(12)10-6;8-4-5-1-2-6(9)7(10)3-5;;/h3-5H,1-2H3;1-3H,(H2,10,11,12);1-3H,9-10H2;2*1H4
InChIKeyAFOHASFXBROHKF-UHFFFAOYSA-N
XLogP3.47
TPSA198.99 Ų
H-Bond Donors4
H-Bond Acceptors9
Rotatable Bonds
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500511.59
LogP ≤ 53.47
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}

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Related Compounds

5-amino-1,3-dimethylbenzimidazol-2-one;azane
CID 67182672
4-amino-3-[(2-oxo-1,3-dihydrobenzimidazol-5-yl)amino]benzonitrile
CID 115127211
5-amino-1,3-dimethylbenzimidazol-2-one;(1,3-dimethyl-2-oxobenzimidazol-5-yl)-methoxy-oxoazanium
CID 161184176
methyl 3-(5-cyano-3-methyl-2-oxobenzimidazol-1-yl)cyclobutane-1-carboxylate
CID 135182605
ethane;3-methyl-1-(6-methyl-3-pyridinyl)-2-oxobenzimidazole-5-carbonitrile
CID 171100787
1-methyl-2,4-dioxoquinazoline-6-carbonitrile
CID 141120562
3-methyl-2-(2-oxo-1,3-dihydrobenzimidazol-5-yl)benzonitrile
CID 122656623
4-[3-chloro-2-(2-oxo-1,3-dihydrobenzimidazol-5-yl)phenyl]benzonitrile
CID 122656620
1,3-dimethyl-2,4-dioxo-6-[[(1R)-1-(2-oxo-1,3-dihydrobenzimidazol-5-yl)ethyl]amino]pyrimidine-5-carbonitrile
CID 94026746
2-(2-oxo-1,3-dihydrobenzimidazol-5-yl)cyclopropane-1-carbonitrile
CID 116836992
N-(3-cyanophenyl)-1,3-dimethyl-2-oxobenzimidazole-5-sulfonamide
CID 49368704
N-(2-amino-4-cyanophenyl)-4-methylbenzamide
CID 78965634

Frequently Asked Questions

What is the IUPAC name of 3,4-diaminobenzonitrile;1,3-dimethyl-2-oxobenzimidazole-5-carbonitrile;methane;2-oxo-1,3-dihydrobenzimidazole-5-carbonitrile?
The IUPAC name of 3,4-diaminobenzonitrile;1,3-dimethyl-2-oxobenzimidazole-5-carbonitrile;methane;2-oxo-1,3-dihydrobenzimidazole-5-carbonitrile (CID 157099123) is 3,4-diaminobenzonitrile;1,3-dimethyl-2-oxobenzimidazole-5-carbonitrile;methane;2-oxo-1,3-dihydrobenzimidazole-5-carbonitrile.
What is the SMILES notation for 3,4-diaminobenzonitrile;1,3-dimethyl-2-oxobenzimidazole-5-carbonitrile;methane;2-oxo-1,3-dihydrobenzimidazole-5-carbonitrile?
The canonical SMILES for 3,4-diaminobenzonitrile;1,3-dimethyl-2-oxobenzimidazole-5-carbonitrile;methane;2-oxo-1,3-dihydrobenzimidazole-5-carbonitrile is C.C.Cn1c(=O)n(C)c2cc(C#N)ccc21.N#Cc1ccc(N)c(N)c1.N#Cc1ccc2[nH]c(=O)[nH]c2c1.
What is the InChIKey of 3,4-diaminobenzonitrile;1,3-dimethyl-2-oxobenzimidazole-5-carbonitrile;methane;2-oxo-1,3-dihydrobenzimidazole-5-carbonitrile?
The InChIKey is AFOHASFXBROHKF-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H9N3O.C8H5N3O.C7H7N3.2CH4/c1-12-8-4-3-7(6-11)5-9(8)13(2)10(12)14;9-4-5-1-2-6-7(3-5)11-8(12)10-6;8-4-5-1-2-6(9)7(10)3-5;;/h3-5H,1-2H3;1-3H,(H2,10,11,12);1-3H,9-10H2;2*1H4.
What are the key properties of 3,4-diaminobenzonitrile;1,3-dimethyl-2-oxobenzimidazole-5-carbonitrile;methane;2-oxo-1,3-dihydrobenzimidazole-5-carbonitrile?
3,4-diaminobenzonitrile;1,3-dimethyl-2-oxobenzimidazole-5-carbonitrile;methane;2-oxo-1,3-dihydrobenzimidazole-5-carbonitrile has a molecular weight of 511.59 g/mol, XLogP of 3.47, 0 rotatable bonds, 4 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 3,4-diaminobenzonitrile;1,3-dimethyl-2-oxobenzimidazole-5-carbonitrile;methane;2-oxo-1,3-dihydrobenzimidazole-5-carbonitrile is sourced from PubChem (CID 157099123), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).