2-(1-chloroethyl)-1-(6-oxopiperidin-3-yl)benzimidazole-4-carbonitrile

C15H15ClN4O — CID 104719697

IUPAC2-(1-chloroethyl)-1-(6-oxopiperidin-3-yl)benzimidazole-4-carbonitrile
SMILESCC(Cl)c1nc2c(C#N)cccc2n1C1CCC(=O)NC1
InChIInChI=1S/C15H15ClN4O/c1-9(16)15-19-14-10(7-17)3-2-4-12(14)20(15)11-5-6-13(21)18-8-11/h2-4,9,11H,5-6,8H2,1H3,(H,18,21)
InChIKeyWPDTYPLQRWVKGR-UHFFFAOYSA-N
MW302.76 g/mol
LogP2.66
Rot. Bonds2

About 2-(1-chloroethyl)-1-(6-oxopiperidin-3-yl)benzimidazole-4-carbonitrile

2-(1-chloroethyl)-1-(6-oxopiperidin-3-yl)benzimidazole-4-carbonitrile (PubChem CID 104719697) has the molecular formula C15H15ClN4O and a molecular weight of 302.76 g/mol. Its IUPAC name is 2-(1-chloroethyl)-1-(6-oxopiperidin-3-yl)benzimidazole-4-carbonitrile.

Molecular Properties

Compound Name2-(1-chloroethyl)-1-(6-oxopiperidin-3-yl)benzimidazole-4-carbonitrile
PubChem CID104719697
Molecular FormulaC15H15ClN4O
Molecular Weight302.76 g/mol
Exact Mass302.09
IUPAC Name2-(1-chloroethyl)-1-(6-oxopiperidin-3-yl)benzimidazole-4-carbonitrile
SMILESCC(Cl)c1nc2c(C#N)cccc2n1C1CCC(=O)NC1
InChIInChI=1S/C15H15ClN4O/c1-9(16)15-19-14-10(7-17)3-2-4-12(14)20(15)11-5-6-13(21)18-8-11/h2-4,9,11H,5-6,8H2,1H3,(H,18,21)
InChIKeyWPDTYPLQRWVKGR-UHFFFAOYSA-N
XLogP2.66
TPSA70.71 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500302.76
LogP ≤ 52.66
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}

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Related Compounds

2-(1-chloroethyl)-1-(3,3-dimethylcyclopentyl)benzimidazole-4-carbonitrile
CID 114548704
2-(1-chloroethyl)-1-(1-methyl-2-oxopyrrolidin-3-yl)benzimidazole-4-carbonitrile
CID 106259225
2-(1-chloroethyl)-1-(2-methylcyclopropyl)benzimidazole-4-carbonitrile
CID 104719632
2-(1-chloroethyl)-1-propan-2-ylbenzimidazole-4-carbonitrile
CID 104719167
1-(5-oxopyrrolidin-3-yl)-2-propan-2-ylbenzimidazole-4-carboxylic acid
CID 106188800
4-[2-(1-chloroethyl)-6-fluorobenzimidazol-1-yl]pyrrolidin-2-one
CID 106187893
2-(1-chloroethyl)-1-(1-methylsulfanylpropan-2-yl)benzimidazole-4-carbonitrile
CID 113472924
2-[2-(1-chloroethyl)-4-cyanobenzimidazol-1-yl]-2-methylpropanamide
CID 104719592
2-(1-chloroethyl)-1-(2-fluorophenyl)benzimidazole-4-carbonitrile
CID 104719293
2-(1-chloroethyl)-1-(oxan-3-ylmethyl)benzimidazole-4-carbonitrile
CID 104719566
2-(1-chloroethyl)-1-[(2-oxo-3H-1,3-thiazol-4-yl)methyl]benzimidazole-4-carbonitrile
CID 106382655
4-[2-(1-chloroethyl)-6-methoxybenzimidazol-1-yl]pyrrolidin-2-one
CID 106187966

Frequently Asked Questions

What is the IUPAC name of 2-(1-chloroethyl)-1-(6-oxopiperidin-3-yl)benzimidazole-4-carbonitrile?
The IUPAC name of 2-(1-chloroethyl)-1-(6-oxopiperidin-3-yl)benzimidazole-4-carbonitrile (CID 104719697) is 2-(1-chloroethyl)-1-(6-oxopiperidin-3-yl)benzimidazole-4-carbonitrile.
What is the SMILES notation for 2-(1-chloroethyl)-1-(6-oxopiperidin-3-yl)benzimidazole-4-carbonitrile?
The canonical SMILES for 2-(1-chloroethyl)-1-(6-oxopiperidin-3-yl)benzimidazole-4-carbonitrile is CC(Cl)c1nc2c(C#N)cccc2n1C1CCC(=O)NC1.
What is the InChIKey of 2-(1-chloroethyl)-1-(6-oxopiperidin-3-yl)benzimidazole-4-carbonitrile?
The InChIKey is WPDTYPLQRWVKGR-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H15ClN4O/c1-9(16)15-19-14-10(7-17)3-2-4-12(14)20(15)11-5-6-13(21)18-8-11/h2-4,9,11H,5-6,8H2,1H3,(H,18,21).
What are the key properties of 2-(1-chloroethyl)-1-(6-oxopiperidin-3-yl)benzimidazole-4-carbonitrile?
2-(1-chloroethyl)-1-(6-oxopiperidin-3-yl)benzimidazole-4-carbonitrile has a molecular weight of 302.76 g/mol, XLogP of 2.66, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1-chloroethyl)-1-(6-oxopiperidin-3-yl)benzimidazole-4-carbonitrile is sourced from PubChem (CID 104719697), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).