1-methyl-2-oxo-3H-benzimidazole-4-carbonitrile

C9H7N3O — CID 71446052

IUPAC1-methyl-2-oxo-3H-benzimidazole-4-carbonitrile
SMILESCn1c(=O)[nH]c2c(C#N)cccc21
InChIInChI=1S/C9H7N3O/c1-12-7-4-2-3-6(5-10)8(7)11-9(12)13/h2-4H,1H3,(H,11,13)
InChIKeyVNOFRQZGPOCNBV-UHFFFAOYSA-N
MW173.17 g/mol
LogP0.74
Rot. Bonds

About 1-methyl-2-oxo-3H-benzimidazole-4-carbonitrile

1-methyl-2-oxo-3H-benzimidazole-4-carbonitrile (PubChem CID 71446052) has the molecular formula C9H7N3O and a molecular weight of 173.17 g/mol. Its IUPAC name is 1-methyl-2-oxo-3H-benzimidazole-4-carbonitrile.

Molecular Properties

Compound Name1-methyl-2-oxo-3H-benzimidazole-4-carbonitrile
PubChem CID71446052
Molecular FormulaC9H7N3O
Molecular Weight173.17 g/mol
Exact Mass173.06
IUPAC Name1-methyl-2-oxo-3H-benzimidazole-4-carbonitrile
SMILESCn1c(=O)[nH]c2c(C#N)cccc21
InChIInChI=1S/C9H7N3O/c1-12-7-4-2-3-6(5-10)8(7)11-9(12)13/h2-4H,1H3,(H,11,13)
InChIKeyVNOFRQZGPOCNBV-UHFFFAOYSA-N
XLogP0.74
TPSA61.58 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500173.17
LogP ≤ 50.74
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

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5-(Dipropylamino)-5,6-dihydro-4H-imidazo-(5,1ij)quinolin-2(1H)-one
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Cambridge id 5351356
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Frequently Asked Questions

What is the IUPAC name of 1-methyl-2-oxo-3H-benzimidazole-4-carbonitrile?
The IUPAC name of 1-methyl-2-oxo-3H-benzimidazole-4-carbonitrile (CID 71446052) is 1-methyl-2-oxo-3H-benzimidazole-4-carbonitrile.
What is the SMILES notation for 1-methyl-2-oxo-3H-benzimidazole-4-carbonitrile?
The canonical SMILES for 1-methyl-2-oxo-3H-benzimidazole-4-carbonitrile is Cn1c(=O)[nH]c2c(C#N)cccc21.
What is the InChIKey of 1-methyl-2-oxo-3H-benzimidazole-4-carbonitrile?
The InChIKey is VNOFRQZGPOCNBV-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H7N3O/c1-12-7-4-2-3-6(5-10)8(7)11-9(12)13/h2-4H,1H3,(H,11,13).
What are the key properties of 1-methyl-2-oxo-3H-benzimidazole-4-carbonitrile?
1-methyl-2-oxo-3H-benzimidazole-4-carbonitrile has a molecular weight of 173.17 g/mol, XLogP of 0.74, 0 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-methyl-2-oxo-3H-benzimidazole-4-carbonitrile is sourced from PubChem (CID 71446052), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).