2-(1-chloroethyl)-1-(1-methyl-2-oxopyrrolidin-3-yl)benzimidazole-4-carbonitrile

C15H15ClN4O — CID 106259225

IUPAC2-(1-chloroethyl)-1-(1-methyl-2-oxopyrrolidin-3-yl)benzimidazole-4-carbonitrile
SMILESCC(Cl)c1nc2c(C#N)cccc2n1C1CCN(C)C1=O
InChIInChI=1S/C15H15ClN4O/c1-9(16)14-18-13-10(8-17)4-3-5-11(13)20(14)12-6-7-19(2)15(12)21/h3-5,9,12H,6-7H2,1-2H3
InChIKeyAUSFBKRMTLMHJS-UHFFFAOYSA-N
MW302.77 g/mol
LogP2.61
Rot. Bonds2

About 2-(1-chloroethyl)-1-(1-methyl-2-oxopyrrolidin-3-yl)benzimidazole-4-carbonitrile

2-(1-chloroethyl)-1-(1-methyl-2-oxopyrrolidin-3-yl)benzimidazole-4-carbonitrile (PubChem CID 106259225) has the molecular formula C15H15ClN4O and a molecular weight of 302.77 g/mol. Its IUPAC name is 2-(1-chloroethyl)-1-(1-methyl-2-oxopyrrolidin-3-yl)benzimidazole-4-carbonitrile.

Molecular Properties

Compound Name2-(1-chloroethyl)-1-(1-methyl-2-oxopyrrolidin-3-yl)benzimidazole-4-carbonitrile
PubChem CID106259225
Molecular FormulaC15H15ClN4O
Molecular Weight302.77 g/mol
Exact Mass302.09
IUPAC Name2-(1-chloroethyl)-1-(1-methyl-2-oxopyrrolidin-3-yl)benzimidazole-4-carbonitrile
SMILESCC(Cl)c1nc2c(C#N)cccc2n1C1CCN(C)C1=O
InChIInChI=1S/C15H15ClN4O/c1-9(16)14-18-13-10(8-17)4-3-5-11(13)20(14)12-6-7-19(2)15(12)21/h3-5,9,12H,6-7H2,1-2H3
InChIKeyAUSFBKRMTLMHJS-UHFFFAOYSA-N
XLogP2.61
TPSA61.92 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500302.77
LogP ≤ 52.61
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

2-(1-chloroethyl)-1-(2-methylcyclopropyl)benzimidazole-4-carbonitrile
CID 104719632
2-(1-chloroethyl)-1-(6-oxopiperidin-3-yl)benzimidazole-4-carbonitrile
CID 104719697
2-(1-chloroethyl)-1-(3,3-dimethylcyclopentyl)benzimidazole-4-carbonitrile
CID 114548704
3-[7-chloro-2-(1-chloroethyl)benzimidazol-1-yl]-1-methylpyrrolidin-2-one
CID 106259207
2-(1-chloroethyl)-1-propan-2-ylbenzimidazole-4-carbonitrile
CID 104719167
2-(1-chloroethyl)-1-(1-methylsulfanylpropan-2-yl)benzimidazole-4-carbonitrile
CID 113472924
3-(2-amino-4-methylbenzimidazol-1-yl)-1-methylpyrrolidin-2-one
CID 106258960
2-[2-(1-chloroethyl)-4-cyanobenzimidazol-1-yl]-2-methylpropanamide
CID 104719592
3-[4-chloro-2-(1-chloroethyl)benzimidazol-1-yl]-1-methylpyrrolidine-2,5-dione
CID 104838380
2-(1-chloroethyl)-1-(2-fluorophenyl)benzimidazole-4-carbonitrile
CID 104719293
2-(1-chloroethyl)-1-(oxan-3-ylmethyl)benzimidazole-4-carbonitrile
CID 104719566
2-methyl-1-(1-methyl-2-oxopyrrolidin-3-yl)benzimidazole-4-carboxylic acid
CID 106253144

Frequently Asked Questions

What is the IUPAC name of 2-(1-chloroethyl)-1-(1-methyl-2-oxopyrrolidin-3-yl)benzimidazole-4-carbonitrile?
The IUPAC name of 2-(1-chloroethyl)-1-(1-methyl-2-oxopyrrolidin-3-yl)benzimidazole-4-carbonitrile (CID 106259225) is 2-(1-chloroethyl)-1-(1-methyl-2-oxopyrrolidin-3-yl)benzimidazole-4-carbonitrile.
What is the SMILES notation for 2-(1-chloroethyl)-1-(1-methyl-2-oxopyrrolidin-3-yl)benzimidazole-4-carbonitrile?
The canonical SMILES for 2-(1-chloroethyl)-1-(1-methyl-2-oxopyrrolidin-3-yl)benzimidazole-4-carbonitrile is CC(Cl)c1nc2c(C#N)cccc2n1C1CCN(C)C1=O.
What is the InChIKey of 2-(1-chloroethyl)-1-(1-methyl-2-oxopyrrolidin-3-yl)benzimidazole-4-carbonitrile?
The InChIKey is AUSFBKRMTLMHJS-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H15ClN4O/c1-9(16)14-18-13-10(8-17)4-3-5-11(13)20(14)12-6-7-19(2)15(12)21/h3-5,9,12H,6-7H2,1-2H3.
What are the key properties of 2-(1-chloroethyl)-1-(1-methyl-2-oxopyrrolidin-3-yl)benzimidazole-4-carbonitrile?
2-(1-chloroethyl)-1-(1-methyl-2-oxopyrrolidin-3-yl)benzimidazole-4-carbonitrile has a molecular weight of 302.77 g/mol, XLogP of 2.61, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1-chloroethyl)-1-(1-methyl-2-oxopyrrolidin-3-yl)benzimidazole-4-carbonitrile is sourced from PubChem (CID 106259225), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).