ethyl 5-bromo-2-(3-bromopropanoyl)benzoate

C12H12Br2O3 — CID 134633526

IUPACethyl 5-bromo-2-(3-bromopropanoyl)benzoate
SMILESCCOC(=O)c1cc(Br)ccc1C(=O)CCBr
InChIInChI=1S/C12H12Br2O3/c1-2-17-12(16)10-7-8(14)3-4-9(10)11(15)5-6-13/h3-4,7H,2,5-6H2,1H3
InChIKeyDZCQOUALBDHTHY-UHFFFAOYSA-N
MW364.03 g/mol
LogP3.59
Rot. Bonds5

About ethyl 5-bromo-2-(3-bromopropanoyl)benzoate

ethyl 5-bromo-2-(3-bromopropanoyl)benzoate (PubChem CID 134633526) has the molecular formula C12H12Br2O3 and a molecular weight of 364.03 g/mol. Its IUPAC name is ethyl 5-bromo-2-(3-bromopropanoyl)benzoate.

Molecular Properties

Compound Nameethyl 5-bromo-2-(3-bromopropanoyl)benzoate
PubChem CID134633526
Molecular FormulaC12H12Br2O3
Molecular Weight364.03 g/mol
Exact Mass361.92
IUPAC Nameethyl 5-bromo-2-(3-bromopropanoyl)benzoate
SMILESCCOC(=O)c1cc(Br)ccc1C(=O)CCBr
InChIInChI=1S/C12H12Br2O3/c1-2-17-12(16)10-7-8(14)3-4-9(10)11(15)5-6-13/h3-4,7H,2,5-6H2,1H3
InChIKeyDZCQOUALBDHTHY-UHFFFAOYSA-N
XLogP3.59
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500364.03
LogP ≤ 53.59
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze ethyl 5-bromo-2-(3-bromopropanoyl)benzoate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

2-[4-(3-bromopropanoyl)-3-ethoxycarbonylphenyl]acetic acid
CID 134640830
ethyl 5-bromo-2-fluorobenzoate
CID 21113016
ethyl 3-(3-bromopropanoyl)-2-methylbenzoate
CID 134632561
ethyl 5-bromo-2-(3-bromopropyl)benzoate
CID 134633528
ethyl 3-(3-bromopropanoyl)-2-fluorobenzoate
CID 134642030
ethyl 4-(3-bromopropanoyl)-3-ethoxybenzoate
CID 134642950
ethyl 5-(3-bromopropanoyl)-2-fluorobenzoate
CID 134645095
ethyl 4-(3-bromopropanoyl)-3-(difluoromethyl)benzoate
CID 134643943
ethyl 4-bromo-2-(methoxymethyl)benzoate
CID 141482166
ethyl 2-(3-chloropropanoyl)-5-methylbenzoate
CID 134631759
ethyl 5-bromo-2-(1-bromoethyl)benzoate
CID 174594973
diethyl 4-(4-bromophenyl)sulfanylbenzene-1,2-dicarboxylate
CID 91877564

Frequently Asked Questions

What is the IUPAC name of ethyl 5-bromo-2-(3-bromopropanoyl)benzoate?
The IUPAC name of ethyl 5-bromo-2-(3-bromopropanoyl)benzoate (CID 134633526) is ethyl 5-bromo-2-(3-bromopropanoyl)benzoate.
What is the SMILES notation for ethyl 5-bromo-2-(3-bromopropanoyl)benzoate?
The canonical SMILES for ethyl 5-bromo-2-(3-bromopropanoyl)benzoate is CCOC(=O)c1cc(Br)ccc1C(=O)CCBr.
What is the InChIKey of ethyl 5-bromo-2-(3-bromopropanoyl)benzoate?
The InChIKey is DZCQOUALBDHTHY-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H12Br2O3/c1-2-17-12(16)10-7-8(14)3-4-9(10)11(15)5-6-13/h3-4,7H,2,5-6H2,1H3.
What are the key properties of ethyl 5-bromo-2-(3-bromopropanoyl)benzoate?
ethyl 5-bromo-2-(3-bromopropanoyl)benzoate has a molecular weight of 364.03 g/mol, XLogP of 3.59, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 5-bromo-2-(3-bromopropanoyl)benzoate is sourced from PubChem (CID 134633526), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).