ethyl 3-bromo-5-(3-oxopropyl)benzoate

C12H13BrO3 — CID 134632899

IUPACethyl 3-bromo-5-(3-oxopropyl)benzoate
SMILESCCOC(=O)c1cc(Br)cc(CCC=O)c1
InChIInChI=1S/C12H13BrO3/c1-2-16-12(15)10-6-9(4-3-5-14)7-11(13)8-10/h5-8H,2-4H2,1H3
InChIKeyTWLHRLNGJUPPAF-UHFFFAOYSA-N
MW285.14 g/mol
LogP2.76
Rot. Bonds5

About ethyl 3-bromo-5-(3-oxopropyl)benzoate

ethyl 3-bromo-5-(3-oxopropyl)benzoate (PubChem CID 134632899) has the molecular formula C12H13BrO3 and a molecular weight of 285.14 g/mol. Its IUPAC name is ethyl 3-bromo-5-(3-oxopropyl)benzoate.

Molecular Properties

Compound Nameethyl 3-bromo-5-(3-oxopropyl)benzoate
PubChem CID134632899
Molecular FormulaC12H13BrO3
Molecular Weight285.14 g/mol
Exact Mass284.00
IUPAC Nameethyl 3-bromo-5-(3-oxopropyl)benzoate
SMILESCCOC(=O)c1cc(Br)cc(CCC=O)c1
InChIInChI=1S/C12H13BrO3/c1-2-16-12(15)10-6-9(4-3-5-14)7-11(13)8-10/h5-8H,2-4H2,1H3
InChIKeyTWLHRLNGJUPPAF-UHFFFAOYSA-N
XLogP2.76
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
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

Computed Properties (RDKit)

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

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Related Compounds

ethyl 3-formyl-5-(3-oxopropyl)benzoate
CID 134642858
ethyl 3-nitro-5-(3-oxopropyl)benzoate
CID 134641921
2-[3-ethoxycarbonyl-5-(3-oxopropyl)phenyl]-2-hydroxyacetic acid
CID 134644882
3-(3-bromo-5-prop-1-en-2-ylphenyl)propanal
CID 117385056
ethyl 3-bromo-5-(3-chloro-2-oxopropyl)benzoate
CID 134632890
ethyl 3-bromo-5-hydroxybenzoate
CID 11708561
ethyl 3-(4-oxobutyl)benzoate
CID 23468111
ethyl 3-bromo-5-[(cyclohexylamino)methyl]benzoate
CID 171383396
ethyl 3-bromo-5-[2-(3-bromo-5-ethoxycarbonylphenoxy)ethoxy]benzoate
CID 171595459
ethyl 4-ethyl-3-(3-oxopropyl)benzoate
CID 134641777
ethyl 3-(bromomethyl)-5-(3-bromopropyl)benzoate
CID 134648745
ethyl 3,5-bis(aminomethyl)benzoate
CID 174906778

Frequently Asked Questions

What is the IUPAC name of ethyl 3-bromo-5-(3-oxopropyl)benzoate?
The IUPAC name of ethyl 3-bromo-5-(3-oxopropyl)benzoate (CID 134632899) is ethyl 3-bromo-5-(3-oxopropyl)benzoate.
What is the SMILES notation for ethyl 3-bromo-5-(3-oxopropyl)benzoate?
The canonical SMILES for ethyl 3-bromo-5-(3-oxopropyl)benzoate is CCOC(=O)c1cc(Br)cc(CCC=O)c1.
What is the InChIKey of ethyl 3-bromo-5-(3-oxopropyl)benzoate?
The InChIKey is TWLHRLNGJUPPAF-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13BrO3/c1-2-16-12(15)10-6-9(4-3-5-14)7-11(13)8-10/h5-8H,2-4H2,1H3.
What are the key properties of ethyl 3-bromo-5-(3-oxopropyl)benzoate?
ethyl 3-bromo-5-(3-oxopropyl)benzoate has a molecular weight of 285.14 g/mol, XLogP of 2.76, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-bromo-5-(3-oxopropyl)benzoate is sourced from PubChem (CID 134632899), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).