ethyl 3-bromo-4-(2-oxopropyl)benzoate

C12H13BrO3 — CID 134632847

IUPACethyl 3-bromo-4-(2-oxopropyl)benzoate
SMILESCCOC(=O)c1ccc(CC(C)=O)c(Br)c1
InChIInChI=1S/C12H13BrO3/c1-3-16-12(15)10-5-4-9(6-8(2)14)11(13)7-10/h4-5,7H,3,6H2,1-2H3
InChIKeyJTDFYIIUXDWVRO-UHFFFAOYSA-N
MW285.14 g/mol
LogP2.76
Rot. Bonds4

About ethyl 3-bromo-4-(2-oxopropyl)benzoate

ethyl 3-bromo-4-(2-oxopropyl)benzoate (PubChem CID 134632847) has the molecular formula C12H13BrO3 and a molecular weight of 285.14 g/mol. Its IUPAC name is ethyl 3-bromo-4-(2-oxopropyl)benzoate.

Molecular Properties

Compound Nameethyl 3-bromo-4-(2-oxopropyl)benzoate
PubChem CID134632847
Molecular FormulaC12H13BrO3
Molecular Weight285.14 g/mol
Exact Mass284.00
IUPAC Nameethyl 3-bromo-4-(2-oxopropyl)benzoate
SMILESCCOC(=O)c1ccc(CC(C)=O)c(Br)c1
InChIInChI=1S/C12H13BrO3/c1-3-16-12(15)10-5-4-9(6-8(2)14)11(13)7-10/h4-5,7H,3,6H2,1-2H3
InChIKeyJTDFYIIUXDWVRO-UHFFFAOYSA-N
XLogP2.76
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500285.14
LogP ≤ 52.76
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

ethyl 3-bromo-4-(methoxymethyl)benzoate
CID 81430155
ethyl 3-ethoxy-4-(2-oxopropyl)benzoate
CID 134642967
ethyl 3-bromo-4-(3-chloropropyl)benzoate
CID 134632858
ethyl 4-acetyl-3-bromobenzoate
CID 70257309
3-bromo-4-(2-oxopropyl)benzoic acid
CID 131211754
ethyl 2-(4-acetyl-2-bromophenyl)acetate
CID 121231889
ethyl 3,4-dibutylbenzoate
CID 166060053
ethyl 3-bromo-4,5-dihydroxybenzoate
CID 118096682
ethyl 4-bromo-3-hydrazinylbenzoate
CID 131028367
ethyl 2,3-dibromoindolizine-7-carboxylate
CID 102279056
ethyl 3-bromo-4-(2-methoxyethoxy)benzoate
CID 11839084
methyl 4-(aminomethyl)-3-bromobenzoate
CID 53419661

Frequently Asked Questions

What is the IUPAC name of ethyl 3-bromo-4-(2-oxopropyl)benzoate?
The IUPAC name of ethyl 3-bromo-4-(2-oxopropyl)benzoate (CID 134632847) is ethyl 3-bromo-4-(2-oxopropyl)benzoate.
What is the SMILES notation for ethyl 3-bromo-4-(2-oxopropyl)benzoate?
The canonical SMILES for ethyl 3-bromo-4-(2-oxopropyl)benzoate is CCOC(=O)c1ccc(CC(C)=O)c(Br)c1.
What is the InChIKey of ethyl 3-bromo-4-(2-oxopropyl)benzoate?
The InChIKey is JTDFYIIUXDWVRO-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13BrO3/c1-3-16-12(15)10-5-4-9(6-8(2)14)11(13)7-10/h4-5,7H,3,6H2,1-2H3.
What are the key properties of ethyl 3-bromo-4-(2-oxopropyl)benzoate?
ethyl 3-bromo-4-(2-oxopropyl)benzoate has a molecular weight of 285.14 g/mol, XLogP of 2.76, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-bromo-4-(2-oxopropyl)benzoate is sourced from PubChem (CID 134632847), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).