ethyl 6-(chloromethyl)-1H-benzimidazole-4-carboxylate

C11H11ClN2O2 — CID 131449396

IUPACethyl 6-(chloromethyl)-1H-benzimidazole-4-carboxylate
SMILESCCOC(=O)c1cc(CCl)cc2[nH]cnc12
InChIInChI=1S/C11H11ClN2O2/c1-2-16-11(15)8-3-7(5-12)4-9-10(8)14-6-13-9/h3-4,6H,2,5H2,1H3,(H,13,14)
InChIKeyXZLVZJYKPGGKIR-UHFFFAOYSA-N
MW238.67 g/mol
LogP2.48
Rot. Bonds3

About ethyl 6-(chloromethyl)-1H-benzimidazole-4-carboxylate

ethyl 6-(chloromethyl)-1H-benzimidazole-4-carboxylate (PubChem CID 131449396) has the molecular formula C11H11ClN2O2 and a molecular weight of 238.67 g/mol. Its IUPAC name is ethyl 6-(chloromethyl)-1H-benzimidazole-4-carboxylate.

Molecular Properties

Compound Nameethyl 6-(chloromethyl)-1H-benzimidazole-4-carboxylate
PubChem CID131449396
Molecular FormulaC11H11ClN2O2
Molecular Weight238.67 g/mol
Exact Mass238.05
IUPAC Nameethyl 6-(chloromethyl)-1H-benzimidazole-4-carboxylate
SMILESCCOC(=O)c1cc(CCl)cc2[nH]cnc12
InChIInChI=1S/C11H11ClN2O2/c1-2-16-11(15)8-3-7(5-12)4-9-10(8)14-6-13-9/h3-4,6H,2,5H2,1H3,(H,13,14)
InChIKeyXZLVZJYKPGGKIR-UHFFFAOYSA-N
XLogP2.48
TPSA54.98 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500238.67
LogP ≤ 52.48
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze ethyl 6-(chloromethyl)-1H-benzimidazole-4-carboxylate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

6-(chloromethyl)-1H-benzimidazole-4-carbonyl chloride
CID 130772160
ethyl 6-nitro-1H-benzimidazole-4-carboxylate
CID 121232287
ethyl 7-(chloromethyl)-3H-benzimidazole-5-carboxylate
CID 131449398
ethyl 5-(chloromethyl)-3-cyano-2-methylbenzoate
CID 131612895
ethyl 6-(bromomethyl)-1H-benzimidazole-5-carboxylate
CID 131327672
ethyl 7-hydroxy-8-methyl-4-oxo-3H-quinazoline-6-carboxylate
CID 135454319
ethyl 3-chloro-5-(chloromethyl)-2-cyanobenzoate
CID 131265758
ethyl 5-(chloromethyl)-2-cyano-3-ethylbenzoate
CID 134651224
ethyl 5-(chloromethyl)-2-(3-chloropropyl)benzoate
CID 134649178
ethyl 7-bromo-3H-benzimidazole-4-carboxylate
CID 131300267
ethyl 4-(chloromethyl)-2-(3-chloropropanoyl)benzoate
CID 134649219
ethyl 2-amino-5-ethylpyridine-3-carboxylate
CID 155887465

Frequently Asked Questions

What is the IUPAC name of ethyl 6-(chloromethyl)-1H-benzimidazole-4-carboxylate?
The IUPAC name of ethyl 6-(chloromethyl)-1H-benzimidazole-4-carboxylate (CID 131449396) is ethyl 6-(chloromethyl)-1H-benzimidazole-4-carboxylate.
What is the SMILES notation for ethyl 6-(chloromethyl)-1H-benzimidazole-4-carboxylate?
The canonical SMILES for ethyl 6-(chloromethyl)-1H-benzimidazole-4-carboxylate is CCOC(=O)c1cc(CCl)cc2[nH]cnc12.
What is the InChIKey of ethyl 6-(chloromethyl)-1H-benzimidazole-4-carboxylate?
The InChIKey is XZLVZJYKPGGKIR-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H11ClN2O2/c1-2-16-11(15)8-3-7(5-12)4-9-10(8)14-6-13-9/h3-4,6H,2,5H2,1H3,(H,13,14).
What are the key properties of ethyl 6-(chloromethyl)-1H-benzimidazole-4-carboxylate?
ethyl 6-(chloromethyl)-1H-benzimidazole-4-carboxylate has a molecular weight of 238.67 g/mol, XLogP of 2.48, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 6-(chloromethyl)-1H-benzimidazole-4-carboxylate is sourced from PubChem (CID 131449396), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).