ethyl 2-[5-bromo-2-(2-chloroethyl)benzimidazol-1-yl]acetate

C13H14BrClN2O2 — CID 60810829

IUPACethyl 2-[5-bromo-2-(2-chloroethyl)benzimidazol-1-yl]acetate
SMILESCCOC(=O)Cn1c(CCCl)nc2cc(Br)ccc21
InChIInChI=1S/C13H14BrClN2O2/c1-2-19-13(18)8-17-11-4-3-9(14)7-10(11)16-12(17)5-6-15/h3-4,7H,2,5-6,8H2,1H3
InChIKeyYONDNTRWXTWOIX-UHFFFAOYSA-N
MW345.62 g/mol
LogP3.14
Rot. Bonds5

About ethyl 2-[5-bromo-2-(2-chloroethyl)benzimidazol-1-yl]acetate

ethyl 2-[5-bromo-2-(2-chloroethyl)benzimidazol-1-yl]acetate (PubChem CID 60810829) has the molecular formula C13H14BrClN2O2 and a molecular weight of 345.62 g/mol. Its IUPAC name is ethyl 2-[5-bromo-2-(2-chloroethyl)benzimidazol-1-yl]acetate.

Molecular Properties

Compound Nameethyl 2-[5-bromo-2-(2-chloroethyl)benzimidazol-1-yl]acetate
PubChem CID60810829
Molecular FormulaC13H14BrClN2O2
Molecular Weight345.62 g/mol
Exact Mass343.99
IUPAC Nameethyl 2-[5-bromo-2-(2-chloroethyl)benzimidazol-1-yl]acetate
SMILESCCOC(=O)Cn1c(CCCl)nc2cc(Br)ccc21
InChIInChI=1S/C13H14BrClN2O2/c1-2-19-13(18)8-17-11-4-3-9(14)7-10(11)16-12(17)5-6-15/h3-4,7H,2,5-6,8H2,1H3
InChIKeyYONDNTRWXTWOIX-UHFFFAOYSA-N
XLogP3.14
TPSA44.12 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500345.62
LogP ≤ 53.14
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

ethyl 2-[6-bromo-2-(2-chloroethyl)imidazo[4,5-b]pyridin-3-yl]acetate
CID 79302535
ethyl 2-[2-(2-chloroethyl)-5-methylimidazo[4,5-b]pyridin-3-yl]acetate
CID 81136384
5-bromo-2-(2-chloroethyl)-1-(3-ethoxypropyl)benzimidazole
CID 43666524
N-[2-[5-bromo-2-(2-chloroethyl)benzimidazol-1-yl]ethyl]acetamide
CID 43667678
ethyl 4-[2-(2-chloroethyl)-5-iodobenzimidazol-1-yl]butanoate
CID 66082455
5-bromo-1-[(4-bromophenyl)methyl]-2-(2-chloroethyl)benzimidazole
CID 60780183
2-[5-bromo-2-(chloromethyl)benzimidazol-1-yl]-N-methylacetamide
CID 43661028
ethyl 2-(5-bromo-1-cyclopropylbenzimidazol-2-yl)acetate
CID 79475112
ethyl 2-[6-bromo-2-(1-chloroethyl)benzimidazol-1-yl]acetate
CID 65344996
5-bromo-2-(2-chloroethyl)-1-[(6-methyl-3-pyridinyl)methyl]benzimidazole
CID 62990728
5-bromo-2-(2-chloroethyl)-1-(2-ethylhexyl)benzimidazole
CID 107817166
5-bromo-2-(2-chloroethyl)-1-(2-phenylethyl)benzimidazole
CID 43666409

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[5-bromo-2-(2-chloroethyl)benzimidazol-1-yl]acetate?
The IUPAC name of ethyl 2-[5-bromo-2-(2-chloroethyl)benzimidazol-1-yl]acetate (CID 60810829) is ethyl 2-[5-bromo-2-(2-chloroethyl)benzimidazol-1-yl]acetate.
What is the SMILES notation for ethyl 2-[5-bromo-2-(2-chloroethyl)benzimidazol-1-yl]acetate?
The canonical SMILES for ethyl 2-[5-bromo-2-(2-chloroethyl)benzimidazol-1-yl]acetate is CCOC(=O)Cn1c(CCCl)nc2cc(Br)ccc21.
What is the InChIKey of ethyl 2-[5-bromo-2-(2-chloroethyl)benzimidazol-1-yl]acetate?
The InChIKey is YONDNTRWXTWOIX-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H14BrClN2O2/c1-2-19-13(18)8-17-11-4-3-9(14)7-10(11)16-12(17)5-6-15/h3-4,7H,2,5-6,8H2,1H3.
What are the key properties of ethyl 2-[5-bromo-2-(2-chloroethyl)benzimidazol-1-yl]acetate?
ethyl 2-[5-bromo-2-(2-chloroethyl)benzimidazol-1-yl]acetate has a molecular weight of 345.62 g/mol, XLogP of 3.14, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[5-bromo-2-(2-chloroethyl)benzimidazol-1-yl]acetate is sourced from PubChem (CID 60810829), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).