ethyl 5-(bromomethyl)-2-(1-bromo-2-oxopropyl)benzoate

C13H14Br2O3 — CID 134648960

IUPACethyl 5-(bromomethyl)-2-(1-bromo-2-oxopropyl)benzoate
SMILESCCOC(=O)c1cc(CBr)ccc1C(Br)C(C)=O
InChIInChI=1S/C13H14Br2O3/c1-3-18-13(17)11-6-9(7-14)4-5-10(11)12(15)8(2)16/h4-6,12H,3,7H2,1-2H3
InChIKeyFZZGXZPMEHIGLY-UHFFFAOYSA-N
MW378.06 g/mol
LogP3.78
Rot. Bonds5

About ethyl 5-(bromomethyl)-2-(1-bromo-2-oxopropyl)benzoate

ethyl 5-(bromomethyl)-2-(1-bromo-2-oxopropyl)benzoate (PubChem CID 134648960) has the molecular formula C13H14Br2O3 and a molecular weight of 378.06 g/mol. Its IUPAC name is ethyl 5-(bromomethyl)-2-(1-bromo-2-oxopropyl)benzoate.

Molecular Properties

Compound Nameethyl 5-(bromomethyl)-2-(1-bromo-2-oxopropyl)benzoate
PubChem CID134648960
Molecular FormulaC13H14Br2O3
Molecular Weight378.06 g/mol
Exact Mass375.93
IUPAC Nameethyl 5-(bromomethyl)-2-(1-bromo-2-oxopropyl)benzoate
SMILESCCOC(=O)c1cc(CBr)ccc1C(Br)C(C)=O
InChIInChI=1S/C13H14Br2O3/c1-3-18-13(17)11-6-9(7-14)4-5-10(11)12(15)8(2)16/h4-6,12H,3,7H2,1-2H3
InChIKeyFZZGXZPMEHIGLY-UHFFFAOYSA-N
XLogP3.78
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500378.06
LogP ≤ 53.78
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

ethyl 2-(1-bromo-2-oxopropyl)-5-(hydroxymethyl)benzoate
CID 134641980
4-(1-bromo-2-oxopropyl)-3-ethoxycarbonylbenzoic acid
CID 134642453
ethyl 2-bromo-5-(bromomethyl)benzoate
CID 70701035
ethyl 4-(bromomethyl)-2-methylbenzoate
CID 21257185
ethyl 5-(bromomethyl)-2-hydrazinylbenzoate
CID 134648710
ethyl 4-(1-bromo-2-oxopropyl)-3-ethoxybenzoate
CID 134641262
1-bromo-1-[5-(bromomethyl)-2-sulfanylphenyl]propan-2-one
CID 131054434
ethyl 2-amino-5-(1-bromo-2-oxopropyl)benzoate
CID 134645418
ethyl 5-(bromomethyl)-2-(3-ethoxy-3-oxopropyl)benzoate
CID 134648728
ethyl 4-amino-3-(1-bromo-2-oxopropyl)benzoate
CID 134643197
ethyl 5-(bromomethyl)-2-(2,2-dimethylpropanoyloxy)benzoate
CID 139792676
ethyl 5-bromo-2-(1-bromoethyl)benzoate
CID 174594973

Frequently Asked Questions

What is the IUPAC name of ethyl 5-(bromomethyl)-2-(1-bromo-2-oxopropyl)benzoate?
The IUPAC name of ethyl 5-(bromomethyl)-2-(1-bromo-2-oxopropyl)benzoate (CID 134648960) is ethyl 5-(bromomethyl)-2-(1-bromo-2-oxopropyl)benzoate.
What is the SMILES notation for ethyl 5-(bromomethyl)-2-(1-bromo-2-oxopropyl)benzoate?
The canonical SMILES for ethyl 5-(bromomethyl)-2-(1-bromo-2-oxopropyl)benzoate is CCOC(=O)c1cc(CBr)ccc1C(Br)C(C)=O.
What is the InChIKey of ethyl 5-(bromomethyl)-2-(1-bromo-2-oxopropyl)benzoate?
The InChIKey is FZZGXZPMEHIGLY-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H14Br2O3/c1-3-18-13(17)11-6-9(7-14)4-5-10(11)12(15)8(2)16/h4-6,12H,3,7H2,1-2H3.
What are the key properties of ethyl 5-(bromomethyl)-2-(1-bromo-2-oxopropyl)benzoate?
ethyl 5-(bromomethyl)-2-(1-bromo-2-oxopropyl)benzoate has a molecular weight of 378.06 g/mol, XLogP of 3.78, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 5-(bromomethyl)-2-(1-bromo-2-oxopropyl)benzoate is sourced from PubChem (CID 134648960), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).