ethyl 5-bromo-2-(1-bromoethyl)benzoate

C11H12Br2O2 — CID 174594973

IUPACethyl 5-bromo-2-(1-bromoethyl)benzoate
SMILESCCOC(=O)c1cc(Br)ccc1C(C)Br
InChIInChI=1S/C11H12Br2O2/c1-3-15-11(14)10-6-8(13)4-5-9(10)7(2)12/h4-7H,3H2,1-2H3
InChIKeyZYUOQJVZXSIJTH-UHFFFAOYSA-N
MW336.02 g/mol
LogP4.08
Rot. Bonds3

About ethyl 5-bromo-2-(1-bromoethyl)benzoate

ethyl 5-bromo-2-(1-bromoethyl)benzoate (PubChem CID 174594973) has the molecular formula C11H12Br2O2 and a molecular weight of 336.02 g/mol. Its IUPAC name is ethyl 5-bromo-2-(1-bromoethyl)benzoate.

Molecular Properties

Compound Nameethyl 5-bromo-2-(1-bromoethyl)benzoate
PubChem CID174594973
Molecular FormulaC11H12Br2O2
Molecular Weight336.02 g/mol
Exact Mass333.92
IUPAC Nameethyl 5-bromo-2-(1-bromoethyl)benzoate
SMILESCCOC(=O)c1cc(Br)ccc1C(C)Br
InChIInChI=1S/C11H12Br2O2/c1-3-15-11(14)10-6-8(13)4-5-9(10)7(2)12/h4-7H,3H2,1-2H3
InChIKeyZYUOQJVZXSIJTH-UHFFFAOYSA-N
XLogP4.08
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500336.02
LogP ≤ 54.08
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

ethyl 5-bromo-2-fluorobenzoate
CID 21113016
(4-bromo-2-ethoxycarbonylphenyl) 5-bromo-2-ethoxybenzoate
CID 23012871
ethyl 4-bromo-3-(1-bromoethyl)benzoate
CID 174587875
ethyl 5-bromo-2-(3-bromopropanoyl)benzoate
CID 134633526
ethyl 6-bromo-2-oxochromene-3-carboxylate
CID 691747
ethyl (2S)-2-(2-amino-4-bromophenyl)propanoate
CID 162468929
methyl 5-bromo-2-(1-bromo-2-methoxy-2-oxoethyl)benzoate
CID 53429429
ethyl 5-bromo-2-(3-bromopropyl)benzoate
CID 134633528
ethyl 2,5-dibromopyridine-3-carboxylate
CID 46311328
ethyl 4-bromo-2-(methoxymethyl)benzoate
CID 141482166
ethyl 5-bromo-2-(2-ethoxybenzoyl)oxybenzoate
CID 17343270
ethyl 2-(1-bromo-2-oxopropyl)-5-(hydroxymethyl)benzoate
CID 134641980

Frequently Asked Questions

What is the IUPAC name of ethyl 5-bromo-2-(1-bromoethyl)benzoate?
The IUPAC name of ethyl 5-bromo-2-(1-bromoethyl)benzoate (CID 174594973) is ethyl 5-bromo-2-(1-bromoethyl)benzoate.
What is the SMILES notation for ethyl 5-bromo-2-(1-bromoethyl)benzoate?
The canonical SMILES for ethyl 5-bromo-2-(1-bromoethyl)benzoate is CCOC(=O)c1cc(Br)ccc1C(C)Br.
What is the InChIKey of ethyl 5-bromo-2-(1-bromoethyl)benzoate?
The InChIKey is ZYUOQJVZXSIJTH-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H12Br2O2/c1-3-15-11(14)10-6-8(13)4-5-9(10)7(2)12/h4-7H,3H2,1-2H3.
What are the key properties of ethyl 5-bromo-2-(1-bromoethyl)benzoate?
ethyl 5-bromo-2-(1-bromoethyl)benzoate has a molecular weight of 336.02 g/mol, XLogP of 4.08, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 5-bromo-2-(1-bromoethyl)benzoate is sourced from PubChem (CID 174594973), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).