ethyl 2-chloro-3H-benzimidazole-5-carboxylate

C10H9ClN2O2 — CID 24799637

IUPACethyl 2-chloro-3H-benzimidazole-5-carboxylate
SMILESCCOC(=O)c1ccc2nc(Cl)[nH]c2c1
InChIInChI=1S/C10H9ClN2O2/c1-2-15-9(14)6-3-4-7-8(5-6)13-10(11)12-7/h3-5H,2H2,1H3,(H,12,13)
InChIKeyLVIQNMQUZOMYAX-UHFFFAOYSA-N
MW224.65 g/mol
LogP2.39
Rot. Bonds2

About ethyl 2-chloro-3H-benzimidazole-5-carboxylate

ethyl 2-chloro-3H-benzimidazole-5-carboxylate (PubChem CID 24799637) has the molecular formula C10H9ClN2O2 and a molecular weight of 224.65 g/mol. Its IUPAC name is ethyl 2-chloro-3H-benzimidazole-5-carboxylate.

Molecular Properties

Compound Nameethyl 2-chloro-3H-benzimidazole-5-carboxylate
PubChem CID24799637
Molecular FormulaC10H9ClN2O2
Molecular Weight224.65 g/mol
Exact Mass224.04
IUPAC Nameethyl 2-chloro-3H-benzimidazole-5-carboxylate
SMILESCCOC(=O)c1ccc2nc(Cl)[nH]c2c1
InChIInChI=1S/C10H9ClN2O2/c1-2-15-9(14)6-3-4-7-8(5-6)13-10(11)12-7/h3-5H,2H2,1H3,(H,12,13)
InChIKeyLVIQNMQUZOMYAX-UHFFFAOYSA-N
XLogP2.39
TPSA54.98 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500224.65
LogP ≤ 52.39
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

ethyl 2-(chloromethyl)-3H-benzimidazole-5-carboxylate;hydrochloride
CID 166000746
ethyl 2-(4-chlorophenyl)-3H-benzimidazole-5-carboxylate
CID 91673681
ethyl 2-[(3,5-dichlorophenyl)methylamino]-3H-benzimidazole-5-carboxylate
CID 82564622
ethyl 2-(4-methoxyphenyl)-3H-benzimidazole-5-carboxylate;dihydrate
CID 134694491
2-[(6-ethoxycarbonyl-1H-benzimidazol-2-yl)amino]propanoic acid
CID 82563190
ethyl 2-(2,6-difluoroanilino)-3H-benzimidazole-5-carboxylate
CID 82563145
ethyl 2-(2-bromoanilino)-3H-benzimidazole-5-carboxylate
CID 82563178
diethyl benzene-1,3-dicarboxylate
CID 12491
ethyl 2-oxo-1H-quinoline-7-carboxylate
CID 15091487
ethyl 2-chloroquinoline-7-carboxylate
CID 72942632
ethyl 2-(thiophen-2-ylmethylamino)-3H-benzimidazole-5-carboxylate
CID 82564599
ethyl 2-[1-(3-iodopropyl)cyclohexyl]-3H-benzimidazole-5-carboxylate
CID 138602014

Frequently Asked Questions

What is the IUPAC name of ethyl 2-chloro-3H-benzimidazole-5-carboxylate?
The IUPAC name of ethyl 2-chloro-3H-benzimidazole-5-carboxylate (CID 24799637) is ethyl 2-chloro-3H-benzimidazole-5-carboxylate.
What is the SMILES notation for ethyl 2-chloro-3H-benzimidazole-5-carboxylate?
The canonical SMILES for ethyl 2-chloro-3H-benzimidazole-5-carboxylate is CCOC(=O)c1ccc2nc(Cl)[nH]c2c1.
What is the InChIKey of ethyl 2-chloro-3H-benzimidazole-5-carboxylate?
The InChIKey is LVIQNMQUZOMYAX-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H9ClN2O2/c1-2-15-9(14)6-3-4-7-8(5-6)13-10(11)12-7/h3-5H,2H2,1H3,(H,12,13).
What are the key properties of ethyl 2-chloro-3H-benzimidazole-5-carboxylate?
ethyl 2-chloro-3H-benzimidazole-5-carboxylate has a molecular weight of 224.65 g/mol, XLogP of 2.39, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-chloro-3H-benzimidazole-5-carboxylate is sourced from PubChem (CID 24799637), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).