2-(2-chloroethyl)-3-(1-methyl-2-oxopyrrolidin-3-yl)benzimidazole-5-carbonitrile

C15H15ClN4O — CID 106259224

IUPAC2-(2-chloroethyl)-3-(1-methyl-2-oxopyrrolidin-3-yl)benzimidazole-5-carbonitrile
SMILESCN1CCC(n2c(CCCl)nc3ccc(C#N)cc32)C1=O
InChIInChI=1S/C15H15ClN4O/c1-19-7-5-12(15(19)21)20-13-8-10(9-17)2-3-11(13)18-14(20)4-6-16/h2-3,8,12H,4-7H2,1H3
InChIKeyFCOPXEVFWFIYNO-UHFFFAOYSA-N
MW302.77 g/mol
LogP2.09
Rot. Bonds3

About 2-(2-chloroethyl)-3-(1-methyl-2-oxopyrrolidin-3-yl)benzimidazole-5-carbonitrile

2-(2-chloroethyl)-3-(1-methyl-2-oxopyrrolidin-3-yl)benzimidazole-5-carbonitrile (PubChem CID 106259224) has the molecular formula C15H15ClN4O and a molecular weight of 302.77 g/mol. Its IUPAC name is 2-(2-chloroethyl)-3-(1-methyl-2-oxopyrrolidin-3-yl)benzimidazole-5-carbonitrile.

Molecular Properties

Compound Name2-(2-chloroethyl)-3-(1-methyl-2-oxopyrrolidin-3-yl)benzimidazole-5-carbonitrile
PubChem CID106259224
Molecular FormulaC15H15ClN4O
Molecular Weight302.77 g/mol
Exact Mass302.09
IUPAC Name2-(2-chloroethyl)-3-(1-methyl-2-oxopyrrolidin-3-yl)benzimidazole-5-carbonitrile
SMILESCN1CCC(n2c(CCCl)nc3ccc(C#N)cc32)C1=O
InChIInChI=1S/C15H15ClN4O/c1-19-7-5-12(15(19)21)20-13-8-10(9-17)2-3-11(13)18-14(20)4-6-16/h2-3,8,12H,4-7H2,1H3
InChIKeyFCOPXEVFWFIYNO-UHFFFAOYSA-N
XLogP2.09
TPSA61.92 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500302.77
LogP ≤ 52.09
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

3-[2-(2-chloroethyl)-6-methoxybenzimidazol-1-yl]-1-methylpyrrolidin-2-one
CID 106259111
3-[2-(2-chloroethyl)-5-iodobenzimidazol-1-yl]-1-methylpyrrolidin-2-one
CID 106259194
2-(2-chloroethyl)-3-cyclopentylbenzimidazole-5-carbonitrile
CID 104715274
1-methyl-3-(2-propylbenzimidazol-1-yl)pyrrolidin-2-one
CID 116626986
3-[2-(chloromethyl)-5-methoxyimidazo[4,5-b]pyridin-3-yl]-1-methylpyrrolidin-2-one
CID 106259151
2-(2-chloroethyl)-3-ethylbenzimidazole-5-carbonitrile
CID 104715267
2-(2-chloroethyl)-3-pentylbenzimidazole-5-carbonitrile
CID 104715235
2-(chloromethyl)-3-(3,5-dimethylcyclohexyl)benzimidazole-5-carbonitrile
CID 104715836
2-(2-chloroethyl)-3-(thiolan-2-ylmethyl)benzimidazole-5-carbonitrile
CID 104715900
2-(chloromethyl)-3-[(1-methylpyrrolidin-3-yl)methyl]benzimidazole-5-carbonitrile
CID 104715486
5-[2-(2-chloroethyl)-6-cyanobenzimidazol-1-yl]pentanamide
CID 106240486
2-(2-chloroethyl)-3-[1-(oxolan-2-yl)ethyl]benzimidazole-5-carbonitrile
CID 104715445

Frequently Asked Questions

What is the IUPAC name of 2-(2-chloroethyl)-3-(1-methyl-2-oxopyrrolidin-3-yl)benzimidazole-5-carbonitrile?
The IUPAC name of 2-(2-chloroethyl)-3-(1-methyl-2-oxopyrrolidin-3-yl)benzimidazole-5-carbonitrile (CID 106259224) is 2-(2-chloroethyl)-3-(1-methyl-2-oxopyrrolidin-3-yl)benzimidazole-5-carbonitrile.
What is the SMILES notation for 2-(2-chloroethyl)-3-(1-methyl-2-oxopyrrolidin-3-yl)benzimidazole-5-carbonitrile?
The canonical SMILES for 2-(2-chloroethyl)-3-(1-methyl-2-oxopyrrolidin-3-yl)benzimidazole-5-carbonitrile is CN1CCC(n2c(CCCl)nc3ccc(C#N)cc32)C1=O.
What is the InChIKey of 2-(2-chloroethyl)-3-(1-methyl-2-oxopyrrolidin-3-yl)benzimidazole-5-carbonitrile?
The InChIKey is FCOPXEVFWFIYNO-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H15ClN4O/c1-19-7-5-12(15(19)21)20-13-8-10(9-17)2-3-11(13)18-14(20)4-6-16/h2-3,8,12H,4-7H2,1H3.
What are the key properties of 2-(2-chloroethyl)-3-(1-methyl-2-oxopyrrolidin-3-yl)benzimidazole-5-carbonitrile?
2-(2-chloroethyl)-3-(1-methyl-2-oxopyrrolidin-3-yl)benzimidazole-5-carbonitrile has a molecular weight of 302.77 g/mol, XLogP of 2.09, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-chloroethyl)-3-(1-methyl-2-oxopyrrolidin-3-yl)benzimidazole-5-carbonitrile is sourced from PubChem (CID 106259224), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).