1-[2-(1H-benzimidazol-2-yl)ethyl]-4-chloropyrrolidin-2-one

C13H14ClN3O — CID 168688678

IUPAC1-[2-(1H-benzimidazol-2-yl)ethyl]-4-chloropyrrolidin-2-one
SMILESO=C1CC(Cl)CN1CCc1nc2ccccc2[nH]1
InChIInChI=1S/C13H14ClN3O/c14-9-7-13(18)17(8-9)6-5-12-15-10-3-1-2-4-11(10)16-12/h1-4,9H,5-8H2,(H,15,16)
InChIKeyROEJKPQGSAIQGH-UHFFFAOYSA-N
MW263.73 g/mol
LogP1.95
Rot. Bonds3

About 1-[2-(1H-benzimidazol-2-yl)ethyl]-4-chloropyrrolidin-2-one

1-[2-(1H-benzimidazol-2-yl)ethyl]-4-chloropyrrolidin-2-one (PubChem CID 168688678) has the molecular formula C13H14ClN3O and a molecular weight of 263.73 g/mol. Its IUPAC name is 1-[2-(1H-benzimidazol-2-yl)ethyl]-4-chloropyrrolidin-2-one.

Molecular Properties

Compound Name1-[2-(1H-benzimidazol-2-yl)ethyl]-4-chloropyrrolidin-2-one
PubChem CID168688678
Molecular FormulaC13H14ClN3O
Molecular Weight263.73 g/mol
Exact Mass263.08
IUPAC Name1-[2-(1H-benzimidazol-2-yl)ethyl]-4-chloropyrrolidin-2-one
SMILESO=C1CC(Cl)CN1CCc1nc2ccccc2[nH]1
InChIInChI=1S/C13H14ClN3O/c14-9-7-13(18)17(8-9)6-5-12-15-10-3-1-2-4-11(10)16-12/h1-4,9H,5-8H2,(H,15,16)
InChIKeyROEJKPQGSAIQGH-UHFFFAOYSA-N
XLogP1.95
TPSA48.99 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500263.73
LogP ≤ 51.95
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

1-[2-(1H-benzimidazol-2-yl)ethyl]-4-sulfanylpyrrolidin-2-one
CID 168709436
1-[2-(1H-benzimidazol-2-yl)ethyl]-4-ethenylpyrrolidin-2-one
CID 168685350
1-[2-(1H-benzimidazol-2-yl)ethyl]-4-(hydroxymethyl)pyrrolidin-2-one
CID 168663130
1-[2-(1H-benzimidazol-2-yl)ethyl]-5-oxopyrrolidine-3-sulfonamide
CID 168718272
4-(1H-benzimidazol-2-yl)-1-(2-phenylethyl)pyrrolidin-2-one
CID 6460887
4-(1H-benzimidazol-2-ylmethylamino)-1-[2-(4-methoxyphenyl)ethyl]pyrrolidin-2-one
CID 45231611
(3S)-N-[2-(1H-benzimidazol-2-yl)ethyl]-1-(2-methylpropyl)-5-oxopyrrolidine-3-carboxamide
CID 94068245
N-(1H-benzimidazol-2-ylmethyl)-1-benzyl-5-oxopyrrolidine-3-carboxamide
CID 78769860
S-[[1-(1H-benzimidazol-2-ylmethyl)-5-oxopyrrolidin-3-yl]methyl] ethanethioate
CID 168667859
2-(2-piperazin-1-ylethyl)-1H-benzimidazole
CID 82474562
4-chloro-1-[2-[2-(trifluoromethyl)phenyl]ethyl]pyrrolidin-2-one
CID 168688623
(3R)-N-[2-(1H-benzimidazol-2-yl)ethyl]-5-oxo-1-(pyridin-3-ylmethyl)pyrrolidine-3-carboxamide
CID 97207756

Frequently Asked Questions

What is the IUPAC name of 1-[2-(1H-benzimidazol-2-yl)ethyl]-4-chloropyrrolidin-2-one?
The IUPAC name of 1-[2-(1H-benzimidazol-2-yl)ethyl]-4-chloropyrrolidin-2-one (CID 168688678) is 1-[2-(1H-benzimidazol-2-yl)ethyl]-4-chloropyrrolidin-2-one.
What is the SMILES notation for 1-[2-(1H-benzimidazol-2-yl)ethyl]-4-chloropyrrolidin-2-one?
The canonical SMILES for 1-[2-(1H-benzimidazol-2-yl)ethyl]-4-chloropyrrolidin-2-one is O=C1CC(Cl)CN1CCc1nc2ccccc2[nH]1.
What is the InChIKey of 1-[2-(1H-benzimidazol-2-yl)ethyl]-4-chloropyrrolidin-2-one?
The InChIKey is ROEJKPQGSAIQGH-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H14ClN3O/c14-9-7-13(18)17(8-9)6-5-12-15-10-3-1-2-4-11(10)16-12/h1-4,9H,5-8H2,(H,15,16).
What are the key properties of 1-[2-(1H-benzimidazol-2-yl)ethyl]-4-chloropyrrolidin-2-one?
1-[2-(1H-benzimidazol-2-yl)ethyl]-4-chloropyrrolidin-2-one has a molecular weight of 263.73 g/mol, XLogP of 1.95, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(1H-benzimidazol-2-yl)ethyl]-4-chloropyrrolidin-2-one is sourced from PubChem (CID 168688678), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).