2-(1H-benzimidazol-2-yl)-4-(4-methoxyphenyl)-3-oxobutanenitrile

C18H15N3O2 — CID 86977594

IUPAC2-(1H-benzimidazol-2-yl)-4-(4-methoxyphenyl)-3-oxobutanenitrile
SMILESCOc1ccc(CC(=O)C(C#N)c2nc3ccccc3[nH]2)cc1
InChIInChI=1S/C18H15N3O2/c1-23-13-8-6-12(7-9-13)10-17(22)14(11-19)18-20-15-4-2-3-5-16(15)21-18/h2-9,14H,10H2,1H3,(H,20,21)
InChIKeyIOJQFFHHZMHUGD-UHFFFAOYSA-N
MW305.34 g/mol
LogP2.99
Rot. Bonds5

About 2-(1H-benzimidazol-2-yl)-4-(4-methoxyphenyl)-3-oxobutanenitrile

2-(1H-benzimidazol-2-yl)-4-(4-methoxyphenyl)-3-oxobutanenitrile (PubChem CID 86977594) has the molecular formula C18H15N3O2 and a molecular weight of 305.34 g/mol. Its IUPAC name is 2-(1H-benzimidazol-2-yl)-4-(4-methoxyphenyl)-3-oxobutanenitrile.

Molecular Properties

Compound Name2-(1H-benzimidazol-2-yl)-4-(4-methoxyphenyl)-3-oxobutanenitrile
PubChem CID86977594
Molecular FormulaC18H15N3O2
Molecular Weight305.34 g/mol
Exact Mass305.12
IUPAC Name2-(1H-benzimidazol-2-yl)-4-(4-methoxyphenyl)-3-oxobutanenitrile
SMILESCOc1ccc(CC(=O)C(C#N)c2nc3ccccc3[nH]2)cc1
InChIInChI=1S/C18H15N3O2/c1-23-13-8-6-12(7-9-13)10-17(22)14(11-19)18-20-15-4-2-3-5-16(15)21-18/h2-9,14H,10H2,1H3,(H,20,21)
InChIKeyIOJQFFHHZMHUGD-UHFFFAOYSA-N
XLogP2.99
TPSA78.77 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500305.34
LogP ≤ 52.99
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

(2S)-2-(1H-benzimidazol-2-yl)-4-(3-fluoro-4-methoxyphenyl)-3-oxobutanenitrile
CID 94140155
N-[1-(1H-benzimidazol-2-yl)-2-methylpropyl]-2-(4-methoxyphenyl)acetamide
CID 51158115
(2R)-2-(1H-benzimidazol-2-yl)-5,5-dimethyl-3-oxohexanenitrile
CID 51574329
(2S)-2-(1H-benzimidazol-2-yl)-5-(2-methoxyphenoxy)-3-oxopentanenitrile
CID 40633292
2-(1H-benzimidazol-2-yl)-3-oxo-4-phenoxybutanenitrile
CID 4157814
(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-[(1R,2S)-1-(1H-benzimidazol-2-yl)-2-methylbutyl]-2-(4-methoxyphenyl)acetamide
CID 124873697
2-(1H-benzimidazol-2-yl)-3-oxooctanenitrile
CID 47108252
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
N-[3-(1H-benzimidazol-2-yl)-3-cyano-2-oxopropyl]-N-methylbenzamide
CID 86981705

Frequently Asked Questions

What is the IUPAC name of 2-(1H-benzimidazol-2-yl)-4-(4-methoxyphenyl)-3-oxobutanenitrile?
The IUPAC name of 2-(1H-benzimidazol-2-yl)-4-(4-methoxyphenyl)-3-oxobutanenitrile (CID 86977594) is 2-(1H-benzimidazol-2-yl)-4-(4-methoxyphenyl)-3-oxobutanenitrile.
What is the SMILES notation for 2-(1H-benzimidazol-2-yl)-4-(4-methoxyphenyl)-3-oxobutanenitrile?
The canonical SMILES for 2-(1H-benzimidazol-2-yl)-4-(4-methoxyphenyl)-3-oxobutanenitrile is COc1ccc(CC(=O)C(C#N)c2nc3ccccc3[nH]2)cc1.
What is the InChIKey of 2-(1H-benzimidazol-2-yl)-4-(4-methoxyphenyl)-3-oxobutanenitrile?
The InChIKey is IOJQFFHHZMHUGD-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H15N3O2/c1-23-13-8-6-12(7-9-13)10-17(22)14(11-19)18-20-15-4-2-3-5-16(15)21-18/h2-9,14H,10H2,1H3,(H,20,21).
What are the key properties of 2-(1H-benzimidazol-2-yl)-4-(4-methoxyphenyl)-3-oxobutanenitrile?
2-(1H-benzimidazol-2-yl)-4-(4-methoxyphenyl)-3-oxobutanenitrile has a molecular weight of 305.34 g/mol, XLogP of 2.99, 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)-4-(4-methoxyphenyl)-3-oxobutanenitrile is sourced from PubChem (CID 86977594), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).