ethyl 7-(chloromethyl)-3H-benzimidazole-5-carboxylate

C11H11ClN2O2 — CID 131449398

IUPACethyl 7-(chloromethyl)-3H-benzimidazole-5-carboxylate
SMILESCCOC(=O)c1cc(CCl)c2nc[nH]c2c1
InChIInChI=1S/C11H11ClN2O2/c1-2-16-11(15)7-3-8(5-12)10-9(4-7)13-6-14-10/h3-4,6H,2,5H2,1H3,(H,13,14)
InChIKeyKTXYALUAMVHKBW-UHFFFAOYSA-N
MW238.67 g/mol
LogP2.48
Rot. Bonds3

About ethyl 7-(chloromethyl)-3H-benzimidazole-5-carboxylate

ethyl 7-(chloromethyl)-3H-benzimidazole-5-carboxylate (PubChem CID 131449398) has the molecular formula C11H11ClN2O2 and a molecular weight of 238.67 g/mol. Its IUPAC name is ethyl 7-(chloromethyl)-3H-benzimidazole-5-carboxylate.

Molecular Properties

Compound Nameethyl 7-(chloromethyl)-3H-benzimidazole-5-carboxylate
PubChem CID131449398
Molecular FormulaC11H11ClN2O2
Molecular Weight238.67 g/mol
Exact Mass238.05
IUPAC Nameethyl 7-(chloromethyl)-3H-benzimidazole-5-carboxylate
SMILESCCOC(=O)c1cc(CCl)c2nc[nH]c2c1
InChIInChI=1S/C11H11ClN2O2/c1-2-16-11(15)7-3-8(5-12)10-9(4-7)13-6-14-10/h3-4,6H,2,5H2,1H3,(H,13,14)
InChIKeyKTXYALUAMVHKBW-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'}

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Related Compounds

ethyl 6-(chloromethyl)-1H-benzimidazole-4-carboxylate
CID 131449396
ethyl 6-nitro-1H-benzimidazole-4-carboxylate
CID 121232287
ethyl 4-chloro-3-(chloromethyl)-5-cyanobenzoate
CID 131265762
ethyl 3-(chloromethyl)-4-cyano-5-fluorobenzoate
CID 131572689
ethyl 6-(bromomethyl)-1H-benzimidazole-5-carboxylate
CID 131327672
ethyl 3-(chloromethyl)-4-cyano-5-(trifluoromethoxy)benzoate
CID 134651258
ethyl 3-(chloromethyl)-4-cyano-5-(difluoromethoxy)benzoate
CID 134651155
ethyl 2-(chloromethyl)-3H-benzimidazole-5-carboxylate;hydrochloride
CID 166000746
ethyl 4-chloro-9H-carbazole-2-carboxylate
CID 59626415
ethyl 4-(chloromethyl)-3-(3-ethoxy-3-oxopropyl)benzoate
CID 134649107
4-(2-ethoxyethyl)-1H-benzimidazole
CID 140989895
ethyl 3-(chloromethyl)-5-(3-chloropropyl)benzoate
CID 134649125

Frequently Asked Questions

What is the IUPAC name of ethyl 7-(chloromethyl)-3H-benzimidazole-5-carboxylate?
The IUPAC name of ethyl 7-(chloromethyl)-3H-benzimidazole-5-carboxylate (CID 131449398) is ethyl 7-(chloromethyl)-3H-benzimidazole-5-carboxylate.
What is the SMILES notation for ethyl 7-(chloromethyl)-3H-benzimidazole-5-carboxylate?
The canonical SMILES for ethyl 7-(chloromethyl)-3H-benzimidazole-5-carboxylate is CCOC(=O)c1cc(CCl)c2nc[nH]c2c1.
What is the InChIKey of ethyl 7-(chloromethyl)-3H-benzimidazole-5-carboxylate?
The InChIKey is KTXYALUAMVHKBW-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H11ClN2O2/c1-2-16-11(15)7-3-8(5-12)10-9(4-7)13-6-14-10/h3-4,6H,2,5H2,1H3,(H,13,14).
What are the key properties of ethyl 7-(chloromethyl)-3H-benzimidazole-5-carboxylate?
ethyl 7-(chloromethyl)-3H-benzimidazole-5-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 7-(chloromethyl)-3H-benzimidazole-5-carboxylate is sourced from PubChem (CID 131449398), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).