butyl 2-(chloromethyl)benzimidazole-1-carboxylate

C13H15ClN2O2 — CID 69157266

IUPACbutyl 2-(chloromethyl)benzimidazole-1-carboxylate
SMILESCCCCOC(=O)n1c(CCl)nc2ccccc21
InChIInChI=1S/C13H15ClN2O2/c1-2-3-8-18-13(17)16-11-7-5-4-6-10(11)15-12(16)9-14/h4-7H,2-3,8-9H2,1H3
InChIKeyUCFBPDOCYZXSJK-UHFFFAOYSA-N
MW266.73 g/mol
LogP3.56
Rot. Bonds4

About butyl 2-(chloromethyl)benzimidazole-1-carboxylate

butyl 2-(chloromethyl)benzimidazole-1-carboxylate (PubChem CID 69157266) has the molecular formula C13H15ClN2O2 and a molecular weight of 266.73 g/mol. Its IUPAC name is butyl 2-(chloromethyl)benzimidazole-1-carboxylate.

Molecular Properties

Compound Namebutyl 2-(chloromethyl)benzimidazole-1-carboxylate
PubChem CID69157266
Molecular FormulaC13H15ClN2O2
Molecular Weight266.73 g/mol
Exact Mass266.08
IUPAC Namebutyl 2-(chloromethyl)benzimidazole-1-carboxylate
SMILESCCCCOC(=O)n1c(CCl)nc2ccccc21
InChIInChI=1S/C13H15ClN2O2/c1-2-3-8-18-13(17)16-11-7-5-4-6-10(11)15-12(16)9-14/h4-7H,2-3,8-9H2,1H3
InChIKeyUCFBPDOCYZXSJK-UHFFFAOYSA-N
XLogP3.56
TPSA44.12 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500266.73
LogP ≤ 53.56
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

4-[2-(chloromethyl)benzimidazol-1-yl]butyl acetate
CID 23551461
octadecyl benzotriazole-1-carboxylate
CID 174727674
hexyl benzotriazole-1-carboxylate
CID 67887474
butyl 2-[2-(2-amino-2-sulfanylideneethyl)benzimidazol-1-yl]acetate
CID 63638778
ethyl 4-[2-(chloromethyl)benzimidazol-1-yl]butanoate;hydrochloride
CID 162330589
1-(2-ethylbenzimidazol-1-yl)ethanone
CID 45078254
hexyl 1-methylbenzimidazole-2-carboxylate
CID 135058343
butyl 2-indolo[3,2-b]quinoxalin-6-ylacetate
CID 3488206
2-O-tert-butyl 1-O-butyl indole-1,2-dicarboxylate
CID 140971272
butyl 1-oxo-3-phenyl-4H-[1,2,4]triazino[4,5-a]benzimidazole-2-carboxylate
CID 162351907
butyl (E)-3-[2-(1-methylbenzimidazol-2-yl)phenyl]prop-2-enoate
CID 57332316
butyl N-[amino(benzotriazol-1-yl)methylidene]carbamate
CID 3741955

Frequently Asked Questions

What is the IUPAC name of butyl 2-(chloromethyl)benzimidazole-1-carboxylate?
The IUPAC name of butyl 2-(chloromethyl)benzimidazole-1-carboxylate (CID 69157266) is butyl 2-(chloromethyl)benzimidazole-1-carboxylate.
What is the SMILES notation for butyl 2-(chloromethyl)benzimidazole-1-carboxylate?
The canonical SMILES for butyl 2-(chloromethyl)benzimidazole-1-carboxylate is CCCCOC(=O)n1c(CCl)nc2ccccc21.
What is the InChIKey of butyl 2-(chloromethyl)benzimidazole-1-carboxylate?
The InChIKey is UCFBPDOCYZXSJK-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15ClN2O2/c1-2-3-8-18-13(17)16-11-7-5-4-6-10(11)15-12(16)9-14/h4-7H,2-3,8-9H2,1H3.
What are the key properties of butyl 2-(chloromethyl)benzimidazole-1-carboxylate?
butyl 2-(chloromethyl)benzimidazole-1-carboxylate has a molecular weight of 266.73 g/mol, XLogP of 3.56, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for butyl 2-(chloromethyl)benzimidazole-1-carboxylate is sourced from PubChem (CID 69157266), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).