2-(1H-benzimidazol-2-yl)-3-(2,4-dichlorophenyl)-3-oxopropanenitrile

C16H9Cl2N3O — CID 2729248

IUPAC2-(1H-benzimidazol-2-yl)-3-(2,4-dichlorophenyl)-3-oxopropanenitrile
SMILESN#CC(C(=O)c1ccc(Cl)cc1Cl)c1nc2ccccc2[nH]1
InChIInChI=1S/C16H9Cl2N3O/c17-9-5-6-10(12(18)7-9)15(22)11(8-19)16-20-13-3-1-2-4-14(13)21-16/h1-7,11H,(H,20,21)
InChIKeyFPFJTOZAZJMXNZ-UHFFFAOYSA-N
MW330.17 g/mol
LogP4.36
Rot. Bonds3

About 2-(1H-benzimidazol-2-yl)-3-(2,4-dichlorophenyl)-3-oxopropanenitrile

2-(1H-benzimidazol-2-yl)-3-(2,4-dichlorophenyl)-3-oxopropanenitrile (PubChem CID 2729248) has the molecular formula C16H9Cl2N3O and a molecular weight of 330.17 g/mol. Its IUPAC name is 2-(1H-benzimidazol-2-yl)-3-(2,4-dichlorophenyl)-3-oxopropanenitrile.

Molecular Properties

Compound Name2-(1H-benzimidazol-2-yl)-3-(2,4-dichlorophenyl)-3-oxopropanenitrile
PubChem CID2729248
Molecular FormulaC16H9Cl2N3O
Molecular Weight330.17 g/mol
Exact Mass329.01
IUPAC Name2-(1H-benzimidazol-2-yl)-3-(2,4-dichlorophenyl)-3-oxopropanenitrile
SMILESN#CC(C(=O)c1ccc(Cl)cc1Cl)c1nc2ccccc2[nH]1
InChIInChI=1S/C16H9Cl2N3O/c17-9-5-6-10(12(18)7-9)15(22)11(8-19)16-20-13-3-1-2-4-14(13)21-16/h1-7,11H,(H,20,21)
InChIKeyFPFJTOZAZJMXNZ-UHFFFAOYSA-N
XLogP4.36
TPSA69.54 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500330.17
LogP ≤ 54.36
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

2-(1H-benzimidazol-2-yl)-3-[2-methyl-6-(trifluoromethyl)-3-pyridinyl]-3-oxopropanenitrile
CID 154773694
(2R)-2-(1H-benzimidazol-2-yl)-3-[1-(2-fluorophenyl)-2,5-dimethylpyrrol-3-yl]-3-oxopropanenitrile
CID 97003415
(2R)-2-(1H-benzimidazol-2-yl)-3-(furan-2-yl)-3-oxopropanenitrile
CID 6928339
2-(1H-benzimidazol-2-yl)-3-(3,5-dinitrophenyl)-3-oxopropanenitrile
CID 23963467
2-[6-(3-aminoprop-1-ynyl)-4-oxo-3H-quinazolin-2-yl]-3-(2,4-dichlorophenyl)-3-oxopropanenitrile
CID 137061638
(2R)-2-(1H-benzimidazol-2-yl)-3-oxo-3-(5-phenyl-3-pyridinyl)propanenitrile
CID 129380747
(2R)-2-(1H-benzimidazol-2-yl)-5,5-dimethyl-3-oxohexanenitrile
CID 51574329
(2S)-2-(6-chloro-1H-benzimidazol-2-yl)-4,4,4-trifluoro-3-oxobutanenitrile
CID 6920730
(2R)-2-(1H-benzimidazol-2-yl)-3-(5-methyl-1-pyridin-2-ylpyrazol-4-yl)-3-oxopropanenitrile
CID 97066482
2-(1H-benzimidazol-2-yl)-3-oxo-4-phenoxybutanenitrile
CID 4157814
2-(1H-benzimidazol-2-yl)-3-cyclohexyl-3-oxopropanenitrile
CID 2999322
2-(1H-benzimidazol-2-yl)-3-oxooctanenitrile
CID 47108252

Frequently Asked Questions

What is the IUPAC name of 2-(1H-benzimidazol-2-yl)-3-(2,4-dichlorophenyl)-3-oxopropanenitrile?
The IUPAC name of 2-(1H-benzimidazol-2-yl)-3-(2,4-dichlorophenyl)-3-oxopropanenitrile (CID 2729248) is 2-(1H-benzimidazol-2-yl)-3-(2,4-dichlorophenyl)-3-oxopropanenitrile.
What is the SMILES notation for 2-(1H-benzimidazol-2-yl)-3-(2,4-dichlorophenyl)-3-oxopropanenitrile?
The canonical SMILES for 2-(1H-benzimidazol-2-yl)-3-(2,4-dichlorophenyl)-3-oxopropanenitrile is N#CC(C(=O)c1ccc(Cl)cc1Cl)c1nc2ccccc2[nH]1.
What is the InChIKey of 2-(1H-benzimidazol-2-yl)-3-(2,4-dichlorophenyl)-3-oxopropanenitrile?
The InChIKey is FPFJTOZAZJMXNZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H9Cl2N3O/c17-9-5-6-10(12(18)7-9)15(22)11(8-19)16-20-13-3-1-2-4-14(13)21-16/h1-7,11H,(H,20,21).
What are the key properties of 2-(1H-benzimidazol-2-yl)-3-(2,4-dichlorophenyl)-3-oxopropanenitrile?
2-(1H-benzimidazol-2-yl)-3-(2,4-dichlorophenyl)-3-oxopropanenitrile has a molecular weight of 330.17 g/mol, XLogP of 4.36, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1H-benzimidazol-2-yl)-3-(2,4-dichlorophenyl)-3-oxopropanenitrile is sourced from PubChem (CID 2729248), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).