2-[(5-fluoro-3-methyl-2-oxobenzimidazol-1-yl)methyl]benzonitrile

C16H12FN3O — CID 141343202

IUPAC2-[(5-fluoro-3-methyl-2-oxobenzimidazol-1-yl)methyl]benzonitrile
SMILESCn1c(=O)n(Cc2ccccc2C#N)c2ccc(F)cc21
InChIInChI=1S/C16H12FN3O/c1-19-15-8-13(17)6-7-14(15)20(16(19)21)10-12-5-3-2-4-11(12)9-18/h2-8H,10H2,1H3
InChIKeyXBLCXPDXYRSWMT-UHFFFAOYSA-N
MW281.29 g/mol
LogP2.40
Rot. Bonds2

About 2-[(5-fluoro-3-methyl-2-oxobenzimidazol-1-yl)methyl]benzonitrile

2-[(5-fluoro-3-methyl-2-oxobenzimidazol-1-yl)methyl]benzonitrile (PubChem CID 141343202) has the molecular formula C16H12FN3O and a molecular weight of 281.29 g/mol. Its IUPAC name is 2-[(5-fluoro-3-methyl-2-oxobenzimidazol-1-yl)methyl]benzonitrile.

Molecular Properties

Compound Name2-[(5-fluoro-3-methyl-2-oxobenzimidazol-1-yl)methyl]benzonitrile
PubChem CID141343202
Molecular FormulaC16H12FN3O
Molecular Weight281.29 g/mol
Exact Mass281.10
IUPAC Name2-[(5-fluoro-3-methyl-2-oxobenzimidazol-1-yl)methyl]benzonitrile
SMILESCn1c(=O)n(Cc2ccccc2C#N)c2ccc(F)cc21
InChIInChI=1S/C16H12FN3O/c1-19-15-8-13(17)6-7-14(15)20(16(19)21)10-12-5-3-2-4-11(12)9-18/h2-8H,10H2,1H3
InChIKeyXBLCXPDXYRSWMT-UHFFFAOYSA-N
XLogP2.40
TPSA50.72 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500281.29
LogP ≤ 52.40
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze 2-[(5-fluoro-3-methyl-2-oxobenzimidazol-1-yl)methyl]benzonitrile with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

2-[[3-[(2-cyanophenyl)methyl]-4,5-dimethyl-2-oxoimidazol-1-yl]methyl]benzonitrile
CID 67586386
1-[(5-fluoro-2-methoxyphenyl)methyl]-3-methylbenzimidazol-2-one
CID 24609427
2-[[3-[(2-cyanophenyl)methyl]-2-oxo-4,5-di(propan-2-yl)imidazol-1-yl]methyl]benzonitrile
CID 67587182
1-[(2-bromo-4-fluorophenyl)methyl]-5-chloro-3-methylbenzimidazol-2-one
CID 167762125
2-[1-[(2,2-difluoro-1-methylcyclopropyl)methyl]-3-methyl-2-oxobenzimidazol-5-yl]benzonitrile
CID 66749883
2-[(6-methyl-2,4-dioxopyrimidin-1-yl)methyl]benzonitrile
CID 143785897
4-fluoro-2-[(2-oxo-1,3-benzoxazol-3-yl)methyl]benzonitrile
CID 103759989
2-[[3-bromo-4-[(2,4-difluorophenyl)methoxy]-6-methyl-2-oxo-1-pyridinyl]methyl]benzonitrile
CID 11430712
2-[[6-(hydroxymethyl)-2-oxo-1,3-benzoxazol-3-yl]methyl]benzonitrile
CID 82357369
2-[(4,6-dimethyl-2-oxopyrimidin-1-yl)methyl]benzonitrile
CID 24696417
3-[(3-methyl-2-oxobenzimidazol-1-yl)methyl]benzonitrile
CID 115576424
6-[[6-[(3S)-3-aminopiperidin-1-yl]-3-methyl-2,4-dioxopyrimidin-1-yl]methyl](1,2,3,4,5,6-13C6)cyclohexa-1,3,5-triene-1-carbonitrile
CID 76974260

Frequently Asked Questions

What is the IUPAC name of 2-[(5-fluoro-3-methyl-2-oxobenzimidazol-1-yl)methyl]benzonitrile?
The IUPAC name of 2-[(5-fluoro-3-methyl-2-oxobenzimidazol-1-yl)methyl]benzonitrile (CID 141343202) is 2-[(5-fluoro-3-methyl-2-oxobenzimidazol-1-yl)methyl]benzonitrile.
What is the SMILES notation for 2-[(5-fluoro-3-methyl-2-oxobenzimidazol-1-yl)methyl]benzonitrile?
The canonical SMILES for 2-[(5-fluoro-3-methyl-2-oxobenzimidazol-1-yl)methyl]benzonitrile is Cn1c(=O)n(Cc2ccccc2C#N)c2ccc(F)cc21.
What is the InChIKey of 2-[(5-fluoro-3-methyl-2-oxobenzimidazol-1-yl)methyl]benzonitrile?
The InChIKey is XBLCXPDXYRSWMT-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H12FN3O/c1-19-15-8-13(17)6-7-14(15)20(16(19)21)10-12-5-3-2-4-11(12)9-18/h2-8H,10H2,1H3.
What are the key properties of 2-[(5-fluoro-3-methyl-2-oxobenzimidazol-1-yl)methyl]benzonitrile?
2-[(5-fluoro-3-methyl-2-oxobenzimidazol-1-yl)methyl]benzonitrile has a molecular weight of 281.29 g/mol, XLogP of 2.40, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(5-fluoro-3-methyl-2-oxobenzimidazol-1-yl)methyl]benzonitrile is sourced from PubChem (CID 141343202), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).