4-methyl-2-oxobenzimidazole-5-carbonitrile

C9H5N3O — CID 150834155

IUPAC4-methyl-2-oxobenzimidazole-5-carbonitrile
SMILESCc1c(C#N)ccc2c1=NC(=O)N=2
InChIInChI=1S/C9H5N3O/c1-5-6(4-10)2-3-7-8(5)12-9(13)11-7/h2-3H,1H3
InChIKeyKMPQYWJMZHAJKH-UHFFFAOYSA-N
MW171.16 g/mol
LogP0.24
Rot. Bonds

About 4-methyl-2-oxobenzimidazole-5-carbonitrile

4-methyl-2-oxobenzimidazole-5-carbonitrile (PubChem CID 150834155) has the molecular formula C9H5N3O and a molecular weight of 171.16 g/mol. Its IUPAC name is 4-methyl-2-oxobenzimidazole-5-carbonitrile.

Molecular Properties

Compound Name4-methyl-2-oxobenzimidazole-5-carbonitrile
PubChem CID150834155
Molecular FormulaC9H5N3O
Molecular Weight171.16 g/mol
Exact Mass171.04
IUPAC Name4-methyl-2-oxobenzimidazole-5-carbonitrile
SMILESCc1c(C#N)ccc2c1=NC(=O)N=2
InChIInChI=1S/C9H5N3O/c1-5-6(4-10)2-3-7-8(5)12-9(13)11-7/h2-3H,1H3
InChIKeyKMPQYWJMZHAJKH-UHFFFAOYSA-N
XLogP0.24
TPSA65.58 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500171.16
LogP ≤ 50.24
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

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Frequently Asked Questions

What is the IUPAC name of 4-methyl-2-oxobenzimidazole-5-carbonitrile?
The IUPAC name of 4-methyl-2-oxobenzimidazole-5-carbonitrile (CID 150834155) is 4-methyl-2-oxobenzimidazole-5-carbonitrile.
What is the SMILES notation for 4-methyl-2-oxobenzimidazole-5-carbonitrile?
The canonical SMILES for 4-methyl-2-oxobenzimidazole-5-carbonitrile is Cc1c(C#N)ccc2c1=NC(=O)N=2.
What is the InChIKey of 4-methyl-2-oxobenzimidazole-5-carbonitrile?
The InChIKey is KMPQYWJMZHAJKH-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H5N3O/c1-5-6(4-10)2-3-7-8(5)12-9(13)11-7/h2-3H,1H3.
What are the key properties of 4-methyl-2-oxobenzimidazole-5-carbonitrile?
4-methyl-2-oxobenzimidazole-5-carbonitrile has a molecular weight of 171.16 g/mol, XLogP of 0.24, 0 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-methyl-2-oxobenzimidazole-5-carbonitrile is sourced from PubChem (CID 150834155), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).