N-(2-chloroethyl)-3-cyclopropyl-2-oxobenzimidazole-1-carboxamide

C13H14ClN3O2 — CID 10636417

IUPACN-(2-chloroethyl)-3-cyclopropyl-2-oxobenzimidazole-1-carboxamide
SMILESO=C(NCCCl)n1c(=O)n(C2CC2)c2ccccc21
InChIInChI=1S/C13H14ClN3O2/c14-7-8-15-12(18)17-11-4-2-1-3-10(11)16(13(17)19)9-5-6-9/h1-4,9H,5-8H2,(H,15,18)
InChIKeyZOWFCYODXYOXMW-UHFFFAOYSA-N
MW279.73 g/mol
LogP1.93
Rot. Bonds3

About N-(2-chloroethyl)-3-cyclopropyl-2-oxobenzimidazole-1-carboxamide

N-(2-chloroethyl)-3-cyclopropyl-2-oxobenzimidazole-1-carboxamide (PubChem CID 10636417) has the molecular formula C13H14ClN3O2 and a molecular weight of 279.73 g/mol. Its IUPAC name is N-(2-chloroethyl)-3-cyclopropyl-2-oxobenzimidazole-1-carboxamide.

Molecular Properties

Compound NameN-(2-chloroethyl)-3-cyclopropyl-2-oxobenzimidazole-1-carboxamide
PubChem CID10636417
Molecular FormulaC13H14ClN3O2
Molecular Weight279.73 g/mol
Exact Mass279.08
IUPAC NameN-(2-chloroethyl)-3-cyclopropyl-2-oxobenzimidazole-1-carboxamide
SMILESO=C(NCCCl)n1c(=O)n(C2CC2)c2ccccc21
InChIInChI=1S/C13H14ClN3O2/c14-7-8-15-12(18)17-11-4-2-1-3-10(11)16(13(17)19)9-5-6-9/h1-4,9H,5-8H2,(H,15,18)
InChIKeyZOWFCYODXYOXMW-UHFFFAOYSA-N
XLogP1.93
TPSA56.03 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500279.73
LogP ≤ 51.93
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-(2-chloroethyl)-3-cyclopropyl-2-oxobenzimidazole-1-carboxamide?
The IUPAC name of N-(2-chloroethyl)-3-cyclopropyl-2-oxobenzimidazole-1-carboxamide (CID 10636417) is N-(2-chloroethyl)-3-cyclopropyl-2-oxobenzimidazole-1-carboxamide.
What is the SMILES notation for N-(2-chloroethyl)-3-cyclopropyl-2-oxobenzimidazole-1-carboxamide?
The canonical SMILES for N-(2-chloroethyl)-3-cyclopropyl-2-oxobenzimidazole-1-carboxamide is O=C(NCCCl)n1c(=O)n(C2CC2)c2ccccc21.
What is the InChIKey of N-(2-chloroethyl)-3-cyclopropyl-2-oxobenzimidazole-1-carboxamide?
The InChIKey is ZOWFCYODXYOXMW-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H14ClN3O2/c14-7-8-15-12(18)17-11-4-2-1-3-10(11)16(13(17)19)9-5-6-9/h1-4,9H,5-8H2,(H,15,18).
What are the key properties of N-(2-chloroethyl)-3-cyclopropyl-2-oxobenzimidazole-1-carboxamide?
N-(2-chloroethyl)-3-cyclopropyl-2-oxobenzimidazole-1-carboxamide has a molecular weight of 279.73 g/mol, XLogP of 1.93, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2-chloroethyl)-3-cyclopropyl-2-oxobenzimidazole-1-carboxamide is sourced from PubChem (CID 10636417), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).