2-(3-methyl-2-oxobenzimidazol-1-yl)acetonitrile

C10H9N3O — CID 830153

IUPAC2-(3-methyl-2-oxobenzimidazol-1-yl)acetonitrile
SMILESCn1c(=O)n(CC#N)c2ccccc21
InChIInChI=1S/C10H9N3O/c1-12-8-4-2-3-5-9(8)13(7-6-11)10(12)14/h2-5H,7H2,1H3
InChIKeyPUHRXUBGHPMXEK-UHFFFAOYSA-N
MW187.20 g/mol
LogP0.86
Rot. Bonds1

About 2-(3-methyl-2-oxobenzimidazol-1-yl)acetonitrile

2-(3-methyl-2-oxobenzimidazol-1-yl)acetonitrile (PubChem CID 830153) has the molecular formula C10H9N3O and a molecular weight of 187.20 g/mol. Its IUPAC name is 2-(3-methyl-2-oxobenzimidazol-1-yl)acetonitrile.

Molecular Properties

Compound Name2-(3-methyl-2-oxobenzimidazol-1-yl)acetonitrile
PubChem CID830153
Molecular FormulaC10H9N3O
Molecular Weight187.20 g/mol
Exact Mass187.07
IUPAC Name2-(3-methyl-2-oxobenzimidazol-1-yl)acetonitrile
SMILESCn1c(=O)n(CC#N)c2ccccc21
InChIInChI=1S/C10H9N3O/c1-12-8-4-2-3-5-9(8)13(7-6-11)10(12)14/h2-5H,7H2,1H3
InChIKeyPUHRXUBGHPMXEK-UHFFFAOYSA-N
XLogP0.86
TPSA50.72 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500187.20
LogP ≤ 50.86
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

1,3-Dihydro-1-(4-piperidinyl)-2H-benzimidazol-2-one
CID 88638
2-Hydroxy benzimidazole
CID 11985
1-Ebio
CID 82320
2H-Benzimidazol-2-one, 1,3-dihydro-1-phenyl-
CID 84657
1,3-dihydro-1-(1,2,3,6-tetrahydro-4-pyridinyl)-2H-benzimidazol-2-one
CID 75070
1-propyl-2,3-dihydro-1H-1,3-benzodiazol-2-one
CID 1527023
5-amino-1,3-dimethyl-2,3-dihydro-1H-1,3-benzodiazol-2-one
CID 779710
N-phenylpyrrolidine-1-carboxamide
CID 791811
1,3-dimethyl-2,3-dihydro-1H-1,3-benzodiazol-2-one
CID 231553
1,3-Dimethylbenzimidazoline-2-thione
CID 123191
2-Imidazolidinone, 1,3-diphenyl-
CID 975958
2-(3-(carboxymethyl)-2-oxo-2,3-dihydro-1H-1,3-benzodiazol-1-yl)acetic acid
CID 228472

Frequently Asked Questions

What is the IUPAC name of 2-(3-methyl-2-oxobenzimidazol-1-yl)acetonitrile?
The IUPAC name of 2-(3-methyl-2-oxobenzimidazol-1-yl)acetonitrile (CID 830153) is 2-(3-methyl-2-oxobenzimidazol-1-yl)acetonitrile.
What is the SMILES notation for 2-(3-methyl-2-oxobenzimidazol-1-yl)acetonitrile?
The canonical SMILES for 2-(3-methyl-2-oxobenzimidazol-1-yl)acetonitrile is Cn1c(=O)n(CC#N)c2ccccc21.
What is the InChIKey of 2-(3-methyl-2-oxobenzimidazol-1-yl)acetonitrile?
The InChIKey is PUHRXUBGHPMXEK-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H9N3O/c1-12-8-4-2-3-5-9(8)13(7-6-11)10(12)14/h2-5H,7H2,1H3.
What are the key properties of 2-(3-methyl-2-oxobenzimidazol-1-yl)acetonitrile?
2-(3-methyl-2-oxobenzimidazol-1-yl)acetonitrile has a molecular weight of 187.20 g/mol, XLogP of 0.86, 1 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3-methyl-2-oxobenzimidazol-1-yl)acetonitrile is sourced from PubChem (CID 830153), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).