ethyl 2-(chloromethyl)-3H-benzimidazole-5-carboxylate;hydrochloride

C11H12Cl2N2O2 — CID 166000746

IUPACethyl 2-(chloromethyl)-3H-benzimidazole-5-carboxylate;hydrochloride
SMILESCCOC(=O)c1ccc2nc(CCl)[nH]c2c1.Cl
InChIInChI=1S/C11H11ClN2O2.ClH/c1-2-16-11(15)7-3-4-8-9(5-7)14-10(6-12)13-8;/h3-5H,2,6H2,1H3,(H,13,14);1H
InChIKeyHOYNWQGBMIATGF-UHFFFAOYSA-N
MW275.14 g/mol
LogP2.90
Rot. Bonds3

About ethyl 2-(chloromethyl)-3H-benzimidazole-5-carboxylate;hydrochloride

ethyl 2-(chloromethyl)-3H-benzimidazole-5-carboxylate;hydrochloride (PubChem CID 166000746) has the molecular formula C11H12Cl2N2O2 and a molecular weight of 275.14 g/mol. Its IUPAC name is ethyl 2-(chloromethyl)-3H-benzimidazole-5-carboxylate;hydrochloride.

Molecular Properties

Compound Nameethyl 2-(chloromethyl)-3H-benzimidazole-5-carboxylate;hydrochloride
PubChem CID166000746
Molecular FormulaC11H12Cl2N2O2
Molecular Weight275.14 g/mol
Exact Mass274.03
IUPAC Nameethyl 2-(chloromethyl)-3H-benzimidazole-5-carboxylate;hydrochloride
SMILESCCOC(=O)c1ccc2nc(CCl)[nH]c2c1.Cl
InChIInChI=1S/C11H11ClN2O2.ClH/c1-2-16-11(15)7-3-4-8-9(5-7)14-10(6-12)13-8;/h3-5H,2,6H2,1H3,(H,13,14);1H
InChIKeyHOYNWQGBMIATGF-UHFFFAOYSA-N
XLogP2.90
TPSA54.98 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500275.14
LogP ≤ 52.90
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

ethyl 2-chloro-3H-benzimidazole-5-carboxylate
CID 24799637
ethyl 2-(4-chlorophenyl)-3H-benzimidazole-5-carboxylate
CID 91673681
ethyl 2-(4-methoxyphenyl)-3H-benzimidazole-5-carboxylate;dihydrate
CID 134694491
2-(chloromethyl)-6-ethyl-1H-benzimidazole
CID 14096341
2-[(6-ethoxycarbonyl-1H-benzimidazol-2-yl)amino]propanoic acid
CID 82563190
ethyl 2-[(3,5-dichlorophenyl)methylamino]-3H-benzimidazole-5-carboxylate
CID 82564622
methyl 2-benzyl-3H-benzimidazole-5-carboxylate
CID 4915686
ethyl 2-(2,6-difluoroanilino)-3H-benzimidazole-5-carboxylate
CID 82563145
ethyl 3-[3-(1H-benzimidazol-2-yl)propanoylamino]benzoate
CID 34202274
ethyl 2-(2-bromoanilino)-3H-benzimidazole-5-carboxylate
CID 82563178
diethyl benzene-1,3-dicarboxylate
CID 12491
ethyl 2-chloroquinoline-7-carboxylate
CID 72942632

Frequently Asked Questions

What is the IUPAC name of ethyl 2-(chloromethyl)-3H-benzimidazole-5-carboxylate;hydrochloride?
The IUPAC name of ethyl 2-(chloromethyl)-3H-benzimidazole-5-carboxylate;hydrochloride (CID 166000746) is ethyl 2-(chloromethyl)-3H-benzimidazole-5-carboxylate;hydrochloride.
What is the SMILES notation for ethyl 2-(chloromethyl)-3H-benzimidazole-5-carboxylate;hydrochloride?
The canonical SMILES for ethyl 2-(chloromethyl)-3H-benzimidazole-5-carboxylate;hydrochloride is CCOC(=O)c1ccc2nc(CCl)[nH]c2c1.Cl.
What is the InChIKey of ethyl 2-(chloromethyl)-3H-benzimidazole-5-carboxylate;hydrochloride?
The InChIKey is HOYNWQGBMIATGF-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H11ClN2O2.ClH/c1-2-16-11(15)7-3-4-8-9(5-7)14-10(6-12)13-8;/h3-5H,2,6H2,1H3,(H,13,14);1H.
What are the key properties of ethyl 2-(chloromethyl)-3H-benzimidazole-5-carboxylate;hydrochloride?
ethyl 2-(chloromethyl)-3H-benzimidazole-5-carboxylate;hydrochloride has a molecular weight of 275.14 g/mol, XLogP of 2.90, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-(chloromethyl)-3H-benzimidazole-5-carboxylate;hydrochloride is sourced from PubChem (CID 166000746), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).