4-[4-chloro-2-(chloromethyl)benzimidazol-1-yl]pyrrolidin-2-one

C12H11Cl2N3O — CID 106187717

IUPAC4-[4-chloro-2-(chloromethyl)benzimidazol-1-yl]pyrrolidin-2-one
SMILESO=C1CC(n2c(CCl)nc3c(Cl)cccc32)CN1
InChIInChI=1S/C12H11Cl2N3O/c13-5-10-16-12-8(14)2-1-3-9(12)17(10)7-4-11(18)15-6-7/h1-3,7H,4-6H2,(H,15,18)
InChIKeyCWVHBNXBHZZVKH-UHFFFAOYSA-N
MW284.15 g/mol
LogP2.49
Rot. Bonds2

About 4-[4-chloro-2-(chloromethyl)benzimidazol-1-yl]pyrrolidin-2-one

4-[4-chloro-2-(chloromethyl)benzimidazol-1-yl]pyrrolidin-2-one (PubChem CID 106187717) has the molecular formula C12H11Cl2N3O and a molecular weight of 284.15 g/mol. Its IUPAC name is 4-[4-chloro-2-(chloromethyl)benzimidazol-1-yl]pyrrolidin-2-one.

Molecular Properties

Compound Name4-[4-chloro-2-(chloromethyl)benzimidazol-1-yl]pyrrolidin-2-one
PubChem CID106187717
Molecular FormulaC12H11Cl2N3O
Molecular Weight284.15 g/mol
Exact Mass283.03
IUPAC Name4-[4-chloro-2-(chloromethyl)benzimidazol-1-yl]pyrrolidin-2-one
SMILESO=C1CC(n2c(CCl)nc3c(Cl)cccc32)CN1
InChIInChI=1S/C12H11Cl2N3O/c13-5-10-16-12-8(14)2-1-3-9(12)17(10)7-4-11(18)15-6-7/h1-3,7H,4-6H2,(H,15,18)
InChIKeyCWVHBNXBHZZVKH-UHFFFAOYSA-N
XLogP2.49
TPSA46.92 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500284.15
LogP ≤ 52.49
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

4-chloro-2-(chloromethyl)-1-(oxan-4-yl)benzimidazole
CID 104837704
4-chloro-2-(chloromethyl)-1-(1-methylpyrrolidin-3-yl)benzimidazole
CID 104837772
5-[2-(chloromethyl)benzimidazol-1-yl]piperidin-2-one
CID 63661964
4-chloro-2-(chloromethyl)-1-(1-cyclopropylpyrrolidin-3-yl)benzimidazole
CID 104837942
4-chloro-2-(2-chloroethyl)-1-cyclobutylbenzimidazole
CID 104838040
4-chloro-2-(chloromethyl)-1-(3-ethyl-2-methylcyclopentyl)benzimidazole
CID 104838303
4-chloro-2-(chloromethyl)-1-(1,3-dimethylpiperidin-4-yl)benzimidazole
CID 114505094
5-[2-(2-chloroethyl)benzimidazol-1-yl]piperidin-2-one
CID 63660901
4-chloro-2-(2-chloroethyl)-1-(1-methylpyrrolidin-3-yl)benzimidazole
CID 104837771
5-[6-bromo-2-(chloromethyl)benzimidazol-1-yl]piperidin-2-one
CID 65346341
4-chloro-2-(chloromethyl)-1-(2-pyrrolidin-1-ylethyl)benzimidazole
CID 104838062
2-[4-chloro-2-(chloromethyl)benzimidazol-1-yl]acetamide
CID 104837307

Frequently Asked Questions

What is the IUPAC name of 4-[4-chloro-2-(chloromethyl)benzimidazol-1-yl]pyrrolidin-2-one?
The IUPAC name of 4-[4-chloro-2-(chloromethyl)benzimidazol-1-yl]pyrrolidin-2-one (CID 106187717) is 4-[4-chloro-2-(chloromethyl)benzimidazol-1-yl]pyrrolidin-2-one.
What is the SMILES notation for 4-[4-chloro-2-(chloromethyl)benzimidazol-1-yl]pyrrolidin-2-one?
The canonical SMILES for 4-[4-chloro-2-(chloromethyl)benzimidazol-1-yl]pyrrolidin-2-one is O=C1CC(n2c(CCl)nc3c(Cl)cccc32)CN1.
What is the InChIKey of 4-[4-chloro-2-(chloromethyl)benzimidazol-1-yl]pyrrolidin-2-one?
The InChIKey is CWVHBNXBHZZVKH-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H11Cl2N3O/c13-5-10-16-12-8(14)2-1-3-9(12)17(10)7-4-11(18)15-6-7/h1-3,7H,4-6H2,(H,15,18).
What are the key properties of 4-[4-chloro-2-(chloromethyl)benzimidazol-1-yl]pyrrolidin-2-one?
4-[4-chloro-2-(chloromethyl)benzimidazol-1-yl]pyrrolidin-2-one has a molecular weight of 284.15 g/mol, XLogP of 2.49, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-chloro-2-(chloromethyl)benzimidazol-1-yl]pyrrolidin-2-one is sourced from PubChem (CID 106187717), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).