3-[7-chloro-2-(1-chloroethyl)benzimidazol-1-yl]-1-methylpyrrolidin-2-one

C14H15Cl2N3O — CID 106259207

IUPAC3-[7-chloro-2-(1-chloroethyl)benzimidazol-1-yl]-1-methylpyrrolidin-2-one
SMILESCC(Cl)c1nc2cccc(Cl)c2n1C1CCN(C)C1=O
InChIInChI=1S/C14H15Cl2N3O/c1-8(15)13-17-10-5-3-4-9(16)12(10)19(13)11-6-7-18(2)14(11)20/h3-5,8,11H,6-7H2,1-2H3
InChIKeyMXHZCDHCKFJTEK-UHFFFAOYSA-N
MW312.20 g/mol
LogP3.39
Rot. Bonds2

About 3-[7-chloro-2-(1-chloroethyl)benzimidazol-1-yl]-1-methylpyrrolidin-2-one

3-[7-chloro-2-(1-chloroethyl)benzimidazol-1-yl]-1-methylpyrrolidin-2-one (PubChem CID 106259207) has the molecular formula C14H15Cl2N3O and a molecular weight of 312.20 g/mol. Its IUPAC name is 3-[7-chloro-2-(1-chloroethyl)benzimidazol-1-yl]-1-methylpyrrolidin-2-one.

Molecular Properties

Compound Name3-[7-chloro-2-(1-chloroethyl)benzimidazol-1-yl]-1-methylpyrrolidin-2-one
PubChem CID106259207
Molecular FormulaC14H15Cl2N3O
Molecular Weight312.20 g/mol
Exact Mass311.06
IUPAC Name3-[7-chloro-2-(1-chloroethyl)benzimidazol-1-yl]-1-methylpyrrolidin-2-one
SMILESCC(Cl)c1nc2cccc(Cl)c2n1C1CCN(C)C1=O
InChIInChI=1S/C14H15Cl2N3O/c1-8(15)13-17-10-5-3-4-9(16)12(10)19(13)11-6-7-18(2)14(11)20/h3-5,8,11H,6-7H2,1-2H3
InChIKeyMXHZCDHCKFJTEK-UHFFFAOYSA-N
XLogP3.39
TPSA38.13 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500312.20
LogP ≤ 53.39
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

3-(2-amino-7-chlorobenzimidazol-1-yl)-1-methylpyrrolidin-2-one
CID 106258982
7-chloro-2-(1-chloroethyl)-1-cyclopropylbenzimidazole
CID 43666432
7-chloro-2-(1-chloroethyl)-1-cycloheptylbenzimidazole
CID 43667424
7-chloro-2-(1-chloroethyl)-1-(2-methylcyclohexyl)benzimidazole
CID 43666575
2-(1-chloroethyl)-1-(1-methyl-2-oxopyrrolidin-3-yl)benzimidazole-4-carbonitrile
CID 106259225
3-[6-bromo-2-(1-chloroethyl)imidazo[4,5-b]pyridin-3-yl]-1-methylpyrrolidin-2-one
CID 106259196
7-chloro-2-(1-chloroethyl)-1-methylbenzimidazole
CID 43666114
(1S)-1-(7-chloro-1-cyclopropylbenzimidazol-2-yl)ethanamine
CID 83868081
1-amino-1-(7-chloro-1-cyclopropylbenzimidazol-2-yl)propan-2-ol
CID 60787763
3-[2-(1-chloroethyl)imidazo[4,5-b]pyridin-3-yl]-1-methylpiperidine-2,6-dione
CID 79272845
3-[4-chloro-2-(1-chloroethyl)benzimidazol-1-yl]-1-methylpyrrolidine-2,5-dione
CID 104838380
7-chloro-2-[(1S)-1-chloroethyl]-1-ethylbenzimidazole
CID 93303287

Frequently Asked Questions

What is the IUPAC name of 3-[7-chloro-2-(1-chloroethyl)benzimidazol-1-yl]-1-methylpyrrolidin-2-one?
The IUPAC name of 3-[7-chloro-2-(1-chloroethyl)benzimidazol-1-yl]-1-methylpyrrolidin-2-one (CID 106259207) is 3-[7-chloro-2-(1-chloroethyl)benzimidazol-1-yl]-1-methylpyrrolidin-2-one.
What is the SMILES notation for 3-[7-chloro-2-(1-chloroethyl)benzimidazol-1-yl]-1-methylpyrrolidin-2-one?
The canonical SMILES for 3-[7-chloro-2-(1-chloroethyl)benzimidazol-1-yl]-1-methylpyrrolidin-2-one is CC(Cl)c1nc2cccc(Cl)c2n1C1CCN(C)C1=O.
What is the InChIKey of 3-[7-chloro-2-(1-chloroethyl)benzimidazol-1-yl]-1-methylpyrrolidin-2-one?
The InChIKey is MXHZCDHCKFJTEK-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H15Cl2N3O/c1-8(15)13-17-10-5-3-4-9(16)12(10)19(13)11-6-7-18(2)14(11)20/h3-5,8,11H,6-7H2,1-2H3.
What are the key properties of 3-[7-chloro-2-(1-chloroethyl)benzimidazol-1-yl]-1-methylpyrrolidin-2-one?
3-[7-chloro-2-(1-chloroethyl)benzimidazol-1-yl]-1-methylpyrrolidin-2-one has a molecular weight of 312.20 g/mol, XLogP of 3.39, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[7-chloro-2-(1-chloroethyl)benzimidazol-1-yl]-1-methylpyrrolidin-2-one is sourced from PubChem (CID 106259207), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).