ethyl 4-acetyl-3-bromobenzoate

C11H11BrO3 — CID 70257309

IUPACethyl 4-acetyl-3-bromobenzoate
SMILESCCOC(=O)c1ccc(C(C)=O)c(Br)c1
InChIInChI=1S/C11H11BrO3/c1-3-15-11(14)8-4-5-9(7(2)13)10(12)6-8/h4-6H,3H2,1-2H3
InChIKeyMZTAQQCZIDIGOZ-UHFFFAOYSA-N
MW271.11 g/mol
LogP2.83
Rot. Bonds3

About ethyl 4-acetyl-3-bromobenzoate

ethyl 4-acetyl-3-bromobenzoate (PubChem CID 70257309) has the molecular formula C11H11BrO3 and a molecular weight of 271.11 g/mol. Its IUPAC name is ethyl 4-acetyl-3-bromobenzoate.

Molecular Properties

Compound Nameethyl 4-acetyl-3-bromobenzoate
PubChem CID70257309
Molecular FormulaC11H11BrO3
Molecular Weight271.11 g/mol
Exact Mass269.99
IUPAC Nameethyl 4-acetyl-3-bromobenzoate
SMILESCCOC(=O)c1ccc(C(C)=O)c(Br)c1
InChIInChI=1S/C11H11BrO3/c1-3-15-11(14)8-4-5-9(7(2)13)10(12)6-8/h4-6H,3H2,1-2H3
InChIKeyMZTAQQCZIDIGOZ-UHFFFAOYSA-N
XLogP2.83
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500271.11
LogP ≤ 52.83
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

ethyl 4-acetyl-3-chlorobenzoate
CID 163253641
ethyl 3-bromo-4-(2-oxopropyl)benzoate
CID 134632847
ethyl 4-bromo-3-hydrazinylbenzoate
CID 131028367
ethyl 3-bromo-4-(methoxymethyl)benzoate
CID 81430155
4-ethoxycarbonyl-2-methylbenzenecarbothioic S-acid
CID 87277045
ethyl 3-bromo-4,5-dihydroxybenzoate
CID 118096682
ethyl 3-bromo-4-(2-methoxyethoxy)benzoate
CID 11839084
ethyl 3-acetylbenzoate
CID 11298463
4-ethoxycarbonyl-2-hydroxybenzoic acid
CID 51063880
diethyl 2-hydroperoxybenzene-1,4-dicarboxylate
CID 174358590
ethyl 2-bromo-4-methoxybenzoate
CID 46311272
ethyl 4-bromo-3-(1-bromoethyl)benzoate
CID 174587875

Frequently Asked Questions

What is the IUPAC name of ethyl 4-acetyl-3-bromobenzoate?
The IUPAC name of ethyl 4-acetyl-3-bromobenzoate (CID 70257309) is ethyl 4-acetyl-3-bromobenzoate.
What is the SMILES notation for ethyl 4-acetyl-3-bromobenzoate?
The canonical SMILES for ethyl 4-acetyl-3-bromobenzoate is CCOC(=O)c1ccc(C(C)=O)c(Br)c1.
What is the InChIKey of ethyl 4-acetyl-3-bromobenzoate?
The InChIKey is MZTAQQCZIDIGOZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H11BrO3/c1-3-15-11(14)8-4-5-9(7(2)13)10(12)6-8/h4-6H,3H2,1-2H3.
What are the key properties of ethyl 4-acetyl-3-bromobenzoate?
ethyl 4-acetyl-3-bromobenzoate has a molecular weight of 271.11 g/mol, XLogP of 2.83, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-acetyl-3-bromobenzoate is sourced from PubChem (CID 70257309), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).