ethyl 2,5-dibromo-4-propanoylbenzoate

C12H12Br2O3 — CID 142541176

IUPACethyl 2,5-dibromo-4-propanoylbenzoate
SMILESCCOC(=O)c1cc(Br)c(C(=O)CC)cc1Br
InChIInChI=1S/C12H12Br2O3/c1-3-11(15)7-5-10(14)8(6-9(7)13)12(16)17-4-2/h5-6H,3-4H2,1-2H3
InChIKeyHUEBEAHMXOCVNP-UHFFFAOYSA-N
MW364.03 g/mol
LogP3.98
Rot. Bonds4

About ethyl 2,5-dibromo-4-propanoylbenzoate

ethyl 2,5-dibromo-4-propanoylbenzoate (PubChem CID 142541176) has the molecular formula C12H12Br2O3 and a molecular weight of 364.03 g/mol. Its IUPAC name is ethyl 2,5-dibromo-4-propanoylbenzoate.

Molecular Properties

Compound Nameethyl 2,5-dibromo-4-propanoylbenzoate
PubChem CID142541176
Molecular FormulaC12H12Br2O3
Molecular Weight364.03 g/mol
Exact Mass361.92
IUPAC Nameethyl 2,5-dibromo-4-propanoylbenzoate
SMILESCCOC(=O)c1cc(Br)c(C(=O)CC)cc1Br
InChIInChI=1S/C12H12Br2O3/c1-3-11(15)7-5-10(14)8(6-9(7)13)12(16)17-4-2/h5-6H,3-4H2,1-2H3
InChIKeyHUEBEAHMXOCVNP-UHFFFAOYSA-N
XLogP3.98
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500364.03
LogP ≤ 53.98
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

ethyl 2,5-dibromo-4-fluorobenzoate
CID 79016537
ethyl 5-bromo-4-chloro-2-hydroxybenzoate
CID 19701624
ethyl 2-bromo-4-fluoro-5-hydroxybenzoate
CID 131016117
ethyl 5-bromo-2,4-difluorobenzoate
CID 79018456
ethyl 2-bromo-5-ethylbenzoate
CID 91882232
2-O-tert-butyl 1-O-ethyl 4,5-dibromobenzene-1,2-dicarboxylate
CID 23502195
ethyl 2-bromo-4-methoxybenzoate
CID 46311272
ethyl 5-amino-2-bromo-4-(methylamino)benzoate
CID 156537860
ethyl 6-bromo-3-methylpyridazine-4-carboxylate
CID 162520168
ethyl 2,3,5-tribromobenzoate
CID 112694304
ethyl 2-bromo-4-cyano-5-ethylbenzoate
CID 134650283
ethyl 2-bromo-5-(bromomethyl)benzoate
CID 70701035

Frequently Asked Questions

What is the IUPAC name of ethyl 2,5-dibromo-4-propanoylbenzoate?
The IUPAC name of ethyl 2,5-dibromo-4-propanoylbenzoate (CID 142541176) is ethyl 2,5-dibromo-4-propanoylbenzoate.
What is the SMILES notation for ethyl 2,5-dibromo-4-propanoylbenzoate?
The canonical SMILES for ethyl 2,5-dibromo-4-propanoylbenzoate is CCOC(=O)c1cc(Br)c(C(=O)CC)cc1Br.
What is the InChIKey of ethyl 2,5-dibromo-4-propanoylbenzoate?
The InChIKey is HUEBEAHMXOCVNP-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H12Br2O3/c1-3-11(15)7-5-10(14)8(6-9(7)13)12(16)17-4-2/h5-6H,3-4H2,1-2H3.
What are the key properties of ethyl 2,5-dibromo-4-propanoylbenzoate?
ethyl 2,5-dibromo-4-propanoylbenzoate has a molecular weight of 364.03 g/mol, XLogP of 3.98, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2,5-dibromo-4-propanoylbenzoate is sourced from PubChem (CID 142541176), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).