5-[[2-(1-chloroethyl)-7-methylbenzimidazol-1-yl]methyl]pyrrolidin-2-one

C15H18ClN3O — CID 115553573

IUPAC5-[[2-(1-chloroethyl)-7-methylbenzimidazol-1-yl]methyl]pyrrolidin-2-one
SMILESCc1cccc2nc(C(C)Cl)n(CC3CCC(=O)N3)c12
InChIInChI=1S/C15H18ClN3O/c1-9-4-3-5-12-14(9)19(15(18-12)10(2)16)8-11-6-7-13(20)17-11/h3-5,10-11H,6-8H2,1-2H3,(H,17,20)
InChIKeyIJNIPDJDOBQXPH-UHFFFAOYSA-N
MW291.78 g/mol
LogP2.92
Rot. Bonds3

About 5-[[2-(1-chloroethyl)-7-methylbenzimidazol-1-yl]methyl]pyrrolidin-2-one

5-[[2-(1-chloroethyl)-7-methylbenzimidazol-1-yl]methyl]pyrrolidin-2-one (PubChem CID 115553573) has the molecular formula C15H18ClN3O and a molecular weight of 291.78 g/mol. Its IUPAC name is 5-[[2-(1-chloroethyl)-7-methylbenzimidazol-1-yl]methyl]pyrrolidin-2-one.

Molecular Properties

Compound Name5-[[2-(1-chloroethyl)-7-methylbenzimidazol-1-yl]methyl]pyrrolidin-2-one
PubChem CID115553573
Molecular FormulaC15H18ClN3O
Molecular Weight291.78 g/mol
Exact Mass291.11
IUPAC Name5-[[2-(1-chloroethyl)-7-methylbenzimidazol-1-yl]methyl]pyrrolidin-2-one
SMILESCc1cccc2nc(C(C)Cl)n(CC3CCC(=O)N3)c12
InChIInChI=1S/C15H18ClN3O/c1-9-4-3-5-12-14(9)19(15(18-12)10(2)16)8-11-6-7-13(20)17-11/h3-5,10-11H,6-8H2,1-2H3,(H,17,20)
InChIKeyIJNIPDJDOBQXPH-UHFFFAOYSA-N
XLogP2.92
TPSA46.92 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500291.78
LogP ≤ 52.92
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

5-[[2-(2-chloroethyl)-7-methylbenzimidazol-1-yl]methyl]pyrrolidin-2-one
CID 115553574
5-[[2-(1-chloroethyl)-5-fluoro-6-methylbenzimidazol-1-yl]methyl]pyrrolidin-2-one
CID 103593783
2-(1-chloroethyl)-7-methyl-1-[(1-methylpyrrolidin-2-yl)methyl]benzimidazole
CID 106020400
methyl 3-[2-(1-chloroethyl)-7-methylbenzimidazol-1-yl]propanoate
CID 115553094
ethyl 2-[2-(1-chloroethyl)-7-methylbenzimidazol-1-yl]acetate
CID 115553050
2-(1-chloroethyl)-7-methyl-1-(4-methylpentyl)benzimidazole
CID 115553453
2-(1-chloroethyl)-1-[(3-chlorophenyl)methyl]-7-methylbenzimidazole
CID 115553407
2-ethyl-3-[(5-oxopyrrolidin-2-yl)methyl]benzimidazole-4-carboxylic acid
CID 115933454
2-(1-chloroethyl)-7-methyl-1-[2-(trifluoromethylsulfanyl)ethyl]benzimidazole
CID 106431900
2-(1-chloroethyl)-7-methyl-1-(pyridin-3-ylmethyl)benzimidazole
CID 115552765
4-[2-(1-chloroethyl)-7-methylbenzimidazol-1-yl]thiane 1,1-dioxide
CID 115553043
2-[[2-(1-chloroethyl)-7-methylbenzimidazol-1-yl]methyl]-1,3-thiazole
CID 115553218

Frequently Asked Questions

What is the IUPAC name of 5-[[2-(1-chloroethyl)-7-methylbenzimidazol-1-yl]methyl]pyrrolidin-2-one?
The IUPAC name of 5-[[2-(1-chloroethyl)-7-methylbenzimidazol-1-yl]methyl]pyrrolidin-2-one (CID 115553573) is 5-[[2-(1-chloroethyl)-7-methylbenzimidazol-1-yl]methyl]pyrrolidin-2-one.
What is the SMILES notation for 5-[[2-(1-chloroethyl)-7-methylbenzimidazol-1-yl]methyl]pyrrolidin-2-one?
The canonical SMILES for 5-[[2-(1-chloroethyl)-7-methylbenzimidazol-1-yl]methyl]pyrrolidin-2-one is Cc1cccc2nc(C(C)Cl)n(CC3CCC(=O)N3)c12.
What is the InChIKey of 5-[[2-(1-chloroethyl)-7-methylbenzimidazol-1-yl]methyl]pyrrolidin-2-one?
The InChIKey is IJNIPDJDOBQXPH-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H18ClN3O/c1-9-4-3-5-12-14(9)19(15(18-12)10(2)16)8-11-6-7-13(20)17-11/h3-5,10-11H,6-8H2,1-2H3,(H,17,20).
What are the key properties of 5-[[2-(1-chloroethyl)-7-methylbenzimidazol-1-yl]methyl]pyrrolidin-2-one?
5-[[2-(1-chloroethyl)-7-methylbenzimidazol-1-yl]methyl]pyrrolidin-2-one has a molecular weight of 291.78 g/mol, XLogP of 2.92, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[[2-(1-chloroethyl)-7-methylbenzimidazol-1-yl]methyl]pyrrolidin-2-one is sourced from PubChem (CID 115553573), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).