2-methyl-3-(2-oxo-1,3-dihydrobenzimidazol-5-yl)benzonitrile

C15H11N3O — CID 122656537

IUPAC2-methyl-3-(2-oxo-1,3-dihydrobenzimidazol-5-yl)benzonitrile
SMILESCc1c(C#N)cccc1-c1ccc2[nH]c(=O)[nH]c2c1
InChIInChI=1S/C15H11N3O/c1-9-11(8-16)3-2-4-12(9)10-5-6-13-14(7-10)18-15(19)17-13/h2-7H,1H3,(H2,17,18,19)
InChIKeyRROCSJQEUWTZEZ-UHFFFAOYSA-N
MW249.27 g/mol
LogP2.70
Rot. Bonds1

About 2-methyl-3-(2-oxo-1,3-dihydrobenzimidazol-5-yl)benzonitrile

2-methyl-3-(2-oxo-1,3-dihydrobenzimidazol-5-yl)benzonitrile (PubChem CID 122656537) has the molecular formula C15H11N3O and a molecular weight of 249.27 g/mol. Its IUPAC name is 2-methyl-3-(2-oxo-1,3-dihydrobenzimidazol-5-yl)benzonitrile.

Molecular Properties

Compound Name2-methyl-3-(2-oxo-1,3-dihydrobenzimidazol-5-yl)benzonitrile
PubChem CID122656537
Molecular FormulaC15H11N3O
Molecular Weight249.27 g/mol
Exact Mass249.09
IUPAC Name2-methyl-3-(2-oxo-1,3-dihydrobenzimidazol-5-yl)benzonitrile
SMILESCc1c(C#N)cccc1-c1ccc2[nH]c(=O)[nH]c2c1
InChIInChI=1S/C15H11N3O/c1-9-11(8-16)3-2-4-12(9)10-5-6-13-14(7-10)18-15(19)17-13/h2-7H,1H3,(H2,17,18,19)
InChIKeyRROCSJQEUWTZEZ-UHFFFAOYSA-N
XLogP2.70
TPSA72.44 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500249.27
LogP ≤ 52.70
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 2-methyl-3-(2-oxo-1,3-dihydrobenzimidazol-5-yl)benzonitrile?
The IUPAC name of 2-methyl-3-(2-oxo-1,3-dihydrobenzimidazol-5-yl)benzonitrile (CID 122656537) is 2-methyl-3-(2-oxo-1,3-dihydrobenzimidazol-5-yl)benzonitrile.
What is the SMILES notation for 2-methyl-3-(2-oxo-1,3-dihydrobenzimidazol-5-yl)benzonitrile?
The canonical SMILES for 2-methyl-3-(2-oxo-1,3-dihydrobenzimidazol-5-yl)benzonitrile is Cc1c(C#N)cccc1-c1ccc2[nH]c(=O)[nH]c2c1.
What is the InChIKey of 2-methyl-3-(2-oxo-1,3-dihydrobenzimidazol-5-yl)benzonitrile?
The InChIKey is RROCSJQEUWTZEZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H11N3O/c1-9-11(8-16)3-2-4-12(9)10-5-6-13-14(7-10)18-15(19)17-13/h2-7H,1H3,(H2,17,18,19).
What are the key properties of 2-methyl-3-(2-oxo-1,3-dihydrobenzimidazol-5-yl)benzonitrile?
2-methyl-3-(2-oxo-1,3-dihydrobenzimidazol-5-yl)benzonitrile has a molecular weight of 249.27 g/mol, XLogP of 2.70, 1 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-3-(2-oxo-1,3-dihydrobenzimidazol-5-yl)benzonitrile is sourced from PubChem (CID 122656537), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).