3-[(3-methyl-2-oxobenzimidazol-1-yl)methyl]benzonitrile

C16H13N3O — CID 115576424

IUPAC3-[(3-methyl-2-oxobenzimidazol-1-yl)methyl]benzonitrile
SMILESCn1c(=O)n(Cc2cccc(C#N)c2)c2ccccc21
InChIInChI=1S/C16H13N3O/c1-18-14-7-2-3-8-15(14)19(16(18)20)11-13-6-4-5-12(9-13)10-17/h2-9H,11H2,1H3
InChIKeyRAMCXRJKTUWTDS-UHFFFAOYSA-N
MW263.30 g/mol
LogP2.26
Rot. Bonds2

About 3-[(3-methyl-2-oxobenzimidazol-1-yl)methyl]benzonitrile

3-[(3-methyl-2-oxobenzimidazol-1-yl)methyl]benzonitrile (PubChem CID 115576424) has the molecular formula C16H13N3O and a molecular weight of 263.30 g/mol. Its IUPAC name is 3-[(3-methyl-2-oxobenzimidazol-1-yl)methyl]benzonitrile.

Molecular Properties

Compound Name3-[(3-methyl-2-oxobenzimidazol-1-yl)methyl]benzonitrile
PubChem CID115576424
Molecular FormulaC16H13N3O
Molecular Weight263.30 g/mol
Exact Mass263.11
IUPAC Name3-[(3-methyl-2-oxobenzimidazol-1-yl)methyl]benzonitrile
SMILESCn1c(=O)n(Cc2cccc(C#N)c2)c2ccccc21
InChIInChI=1S/C16H13N3O/c1-18-14-7-2-3-8-15(14)19(16(18)20)11-13-6-4-5-12(9-13)10-17/h2-9H,11H2,1H3
InChIKeyRAMCXRJKTUWTDS-UHFFFAOYSA-N
XLogP2.26
TPSA50.72 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500263.30
LogP ≤ 52.26
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 3-[(3-methyl-2-oxobenzimidazol-1-yl)methyl]benzonitrile?
The IUPAC name of 3-[(3-methyl-2-oxobenzimidazol-1-yl)methyl]benzonitrile (CID 115576424) is 3-[(3-methyl-2-oxobenzimidazol-1-yl)methyl]benzonitrile.
What is the SMILES notation for 3-[(3-methyl-2-oxobenzimidazol-1-yl)methyl]benzonitrile?
The canonical SMILES for 3-[(3-methyl-2-oxobenzimidazol-1-yl)methyl]benzonitrile is Cn1c(=O)n(Cc2cccc(C#N)c2)c2ccccc21.
What is the InChIKey of 3-[(3-methyl-2-oxobenzimidazol-1-yl)methyl]benzonitrile?
The InChIKey is RAMCXRJKTUWTDS-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H13N3O/c1-18-14-7-2-3-8-15(14)19(16(18)20)11-13-6-4-5-12(9-13)10-17/h2-9H,11H2,1H3.
What are the key properties of 3-[(3-methyl-2-oxobenzimidazol-1-yl)methyl]benzonitrile?
3-[(3-methyl-2-oxobenzimidazol-1-yl)methyl]benzonitrile has a molecular weight of 263.30 g/mol, XLogP of 2.26, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(3-methyl-2-oxobenzimidazol-1-yl)methyl]benzonitrile is sourced from PubChem (CID 115576424), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).