2-(1H-benzimidazol-2-yl)-3-oxo-4-phenoxybutanenitrile

C17H13N3O2 — CID 4157814

IUPAC2-(1H-benzimidazol-2-yl)-3-oxo-4-phenoxybutanenitrile
SMILESN#CC(C(=O)COc1ccccc1)c1nc2ccccc2[nH]1
InChIInChI=1S/C17H13N3O2/c18-10-13(16(21)11-22-12-6-2-1-3-7-12)17-19-14-8-4-5-9-15(14)20-17/h1-9,13H,11H2,(H,19,20)
InChIKeyWCABLBGOQIPNGG-UHFFFAOYSA-N
MW291.31 g/mol
LogP2.82
Rot. Bonds5

About 2-(1H-benzimidazol-2-yl)-3-oxo-4-phenoxybutanenitrile

2-(1H-benzimidazol-2-yl)-3-oxo-4-phenoxybutanenitrile (PubChem CID 4157814) has the molecular formula C17H13N3O2 and a molecular weight of 291.31 g/mol. Its IUPAC name is 2-(1H-benzimidazol-2-yl)-3-oxo-4-phenoxybutanenitrile.

Molecular Properties

Compound Name2-(1H-benzimidazol-2-yl)-3-oxo-4-phenoxybutanenitrile
PubChem CID4157814
Molecular FormulaC17H13N3O2
Molecular Weight291.31 g/mol
Exact Mass291.10
IUPAC Name2-(1H-benzimidazol-2-yl)-3-oxo-4-phenoxybutanenitrile
SMILESN#CC(C(=O)COc1ccccc1)c1nc2ccccc2[nH]1
InChIInChI=1S/C17H13N3O2/c18-10-13(16(21)11-22-12-6-2-1-3-7-12)17-19-14-8-4-5-9-15(14)20-17/h1-9,13H,11H2,(H,19,20)
InChIKeyWCABLBGOQIPNGG-UHFFFAOYSA-N
XLogP2.82
TPSA78.77 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500291.31
LogP ≤ 52.82
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

(2R)-2-(1H-benzimidazol-2-yl)-5,5-dimethyl-3-oxohexanenitrile
CID 51574329
2-(1H-benzimidazol-2-yl)-4-(4-methoxyphenyl)-3-oxobutanenitrile
CID 86977594
(2S)-2-(1H-benzimidazol-2-yl)-5-(2-methoxyphenoxy)-3-oxopentanenitrile
CID 40633292
2-(1,3-benzothiazol-2-yl)-3-oxo-4-phenoxybutanenitrile
CID 15323295
2-(1H-benzimidazol-2-yl)-3-oxooctanenitrile
CID 47108252
(2S)-2-(1H-benzimidazol-2-yl)-4-naphthalen-1-yl-3-oxobutanenitrile
CID 2376701
N-[3-(1H-benzimidazol-2-yl)-3-cyano-2-oxopropyl]-2-phenylacetamide
CID 71896665
N-[3-(1H-benzimidazol-2-yl)-3-cyano-2-oxopropyl]-N-methylbenzamide
CID 86981705
2-(1H-benzimidazol-2-yl)-4-[[5-[3-(1H-benzimidazol-2-yl)-3-cyano-2-oxopropyl]sulfanyl-1,3,4-thiadiazol-2-yl]sulfanyl]-3-oxobutanenitrile
CID 4829491
(2S)-2-(1H-benzimidazol-2-yl)-3-oxo-6-pyridin-2-ylhexanenitrile
CID 97083871
4-[[3-(1H-benzimidazol-2-yl)-3-cyano-2-oxopropyl]sulfanylmethyl]benzonitrile
CID 47052775
2-(1H-benzimidazol-2-yl)-4-(4,6-dimethylpyrimidin-2-yl)sulfanyl-3-oxobutanenitrile
CID 51079100

Frequently Asked Questions

What is the IUPAC name of 2-(1H-benzimidazol-2-yl)-3-oxo-4-phenoxybutanenitrile?
The IUPAC name of 2-(1H-benzimidazol-2-yl)-3-oxo-4-phenoxybutanenitrile (CID 4157814) is 2-(1H-benzimidazol-2-yl)-3-oxo-4-phenoxybutanenitrile.
What is the SMILES notation for 2-(1H-benzimidazol-2-yl)-3-oxo-4-phenoxybutanenitrile?
The canonical SMILES for 2-(1H-benzimidazol-2-yl)-3-oxo-4-phenoxybutanenitrile is N#CC(C(=O)COc1ccccc1)c1nc2ccccc2[nH]1.
What is the InChIKey of 2-(1H-benzimidazol-2-yl)-3-oxo-4-phenoxybutanenitrile?
The InChIKey is WCABLBGOQIPNGG-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H13N3O2/c18-10-13(16(21)11-22-12-6-2-1-3-7-12)17-19-14-8-4-5-9-15(14)20-17/h1-9,13H,11H2,(H,19,20).
What are the key properties of 2-(1H-benzimidazol-2-yl)-3-oxo-4-phenoxybutanenitrile?
2-(1H-benzimidazol-2-yl)-3-oxo-4-phenoxybutanenitrile has a molecular weight of 291.31 g/mol, XLogP of 2.82, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1H-benzimidazol-2-yl)-3-oxo-4-phenoxybutanenitrile is sourced from PubChem (CID 4157814), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).