ethyl 2-[6-bromo-2-(1-chloroethyl)benzimidazol-1-yl]acetate

C13H14BrClN2O2 — CID 65344996

IUPACethyl 2-[6-bromo-2-(1-chloroethyl)benzimidazol-1-yl]acetate
SMILESCCOC(=O)Cn1c(C(C)Cl)nc2ccc(Br)cc21
InChIInChI=1S/C13H14BrClN2O2/c1-3-19-12(18)7-17-11-6-9(14)4-5-10(11)16-13(17)8(2)15/h4-6,8H,3,7H2,1-2H3
InChIKeyKAQSILBLNHNCRL-UHFFFAOYSA-N
MW345.62 g/mol
LogP3.66
Rot. Bonds4

About ethyl 2-[6-bromo-2-(1-chloroethyl)benzimidazol-1-yl]acetate

ethyl 2-[6-bromo-2-(1-chloroethyl)benzimidazol-1-yl]acetate (PubChem CID 65344996) has the molecular formula C13H14BrClN2O2 and a molecular weight of 345.62 g/mol. Its IUPAC name is ethyl 2-[6-bromo-2-(1-chloroethyl)benzimidazol-1-yl]acetate.

Molecular Properties

Compound Nameethyl 2-[6-bromo-2-(1-chloroethyl)benzimidazol-1-yl]acetate
PubChem CID65344996
Molecular FormulaC13H14BrClN2O2
Molecular Weight345.62 g/mol
Exact Mass343.99
IUPAC Nameethyl 2-[6-bromo-2-(1-chloroethyl)benzimidazol-1-yl]acetate
SMILESCCOC(=O)Cn1c(C(C)Cl)nc2ccc(Br)cc21
InChIInChI=1S/C13H14BrClN2O2/c1-3-19-12(18)7-17-11-6-9(14)4-5-10(11)16-13(17)8(2)15/h4-6,8H,3,7H2,1-2H3
InChIKeyKAQSILBLNHNCRL-UHFFFAOYSA-N
XLogP3.66
TPSA44.12 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500345.62
LogP ≤ 53.66
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

2-[6-bromo-2-(1-chloroethyl)benzimidazol-1-yl]-N,N-dimethylacetamide
CID 65345135
2-[6-bromo-2-(1-chloroethyl)benzimidazol-1-yl]-N-tert-butylacetamide
CID 115357062
ethyl 2-[2-(1-chloroethyl)-7-methylbenzimidazol-1-yl]acetate
CID 115553050
6-bromo-2-(1-chloroethyl)-1-(5-methylhexyl)benzimidazole
CID 115326631
methyl 2-[6-bromo-2-(1-chloroethyl)benzimidazol-1-yl]-3-methylbutanoate
CID 65346234
6-bromo-1-[(3-bromophenyl)methyl]-2-(1-chloroethyl)benzimidazole
CID 65345047
5-[[6-bromo-2-(1-chloroethyl)benzimidazol-1-yl]methyl]-3-methyl-1,2-oxazole
CID 65346238
4-[6-bromo-2-(1-chloroethyl)benzimidazol-1-yl]-N,N-dimethylbutan-1-amine
CID 65346195
2-[5-bromo-2-(1-chloroethyl)benzimidazol-1-yl]-N-methylacetamide
CID 43667469
6-bromo-1-[(4-bromothiophen-2-yl)methyl]-2-(1-chloroethyl)benzimidazole
CID 65346717
2-[[6-bromo-2-(1-chloroethyl)benzimidazol-1-yl]methyl]-4-methyl-1,3-thiazole
CID 65346321
ethyl 2-[5-bromo-2-(2-chloroethyl)benzimidazol-1-yl]acetate
CID 60810829

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[6-bromo-2-(1-chloroethyl)benzimidazol-1-yl]acetate?
The IUPAC name of ethyl 2-[6-bromo-2-(1-chloroethyl)benzimidazol-1-yl]acetate (CID 65344996) is ethyl 2-[6-bromo-2-(1-chloroethyl)benzimidazol-1-yl]acetate.
What is the SMILES notation for ethyl 2-[6-bromo-2-(1-chloroethyl)benzimidazol-1-yl]acetate?
The canonical SMILES for ethyl 2-[6-bromo-2-(1-chloroethyl)benzimidazol-1-yl]acetate is CCOC(=O)Cn1c(C(C)Cl)nc2ccc(Br)cc21.
What is the InChIKey of ethyl 2-[6-bromo-2-(1-chloroethyl)benzimidazol-1-yl]acetate?
The InChIKey is KAQSILBLNHNCRL-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H14BrClN2O2/c1-3-19-12(18)7-17-11-6-9(14)4-5-10(11)16-13(17)8(2)15/h4-6,8H,3,7H2,1-2H3.
What are the key properties of ethyl 2-[6-bromo-2-(1-chloroethyl)benzimidazol-1-yl]acetate?
ethyl 2-[6-bromo-2-(1-chloroethyl)benzimidazol-1-yl]acetate has a molecular weight of 345.62 g/mol, XLogP of 3.66, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[6-bromo-2-(1-chloroethyl)benzimidazol-1-yl]acetate is sourced from PubChem (CID 65344996), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).