ethyl 2-(3-bromo-5-methylphenyl)-2-oxoacetate

C11H11BrO3 — CID 117430307

IUPACethyl 2-(3-bromo-5-methylphenyl)-2-oxoacetate
SMILESCCOC(=O)C(=O)c1cc(C)cc(Br)c1
InChIInChI=1S/C11H11BrO3/c1-3-15-11(14)10(13)8-4-7(2)5-9(12)6-8/h4-6H,3H2,1-2H3
InChIKeyZCGAHZDBKLNRLZ-UHFFFAOYSA-N
MW271.11 g/mol
LogP2.50
Rot. Bonds3

About ethyl 2-(3-bromo-5-methylphenyl)-2-oxoacetate

ethyl 2-(3-bromo-5-methylphenyl)-2-oxoacetate (PubChem CID 117430307) has the molecular formula C11H11BrO3 and a molecular weight of 271.11 g/mol. Its IUPAC name is ethyl 2-(3-bromo-5-methylphenyl)-2-oxoacetate.

Molecular Properties

Compound Nameethyl 2-(3-bromo-5-methylphenyl)-2-oxoacetate
PubChem CID117430307
Molecular FormulaC11H11BrO3
Molecular Weight271.11 g/mol
Exact Mass269.99
IUPAC Nameethyl 2-(3-bromo-5-methylphenyl)-2-oxoacetate
SMILESCCOC(=O)C(=O)c1cc(C)cc(Br)c1
InChIInChI=1S/C11H11BrO3/c1-3-15-11(14)10(13)8-4-7(2)5-9(12)6-8/h4-6H,3H2,1-2H3
InChIKeyZCGAHZDBKLNRLZ-UHFFFAOYSA-N
XLogP2.50
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 ≤ 52.50
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

2-(3-bromo-5-methylphenyl)-2-oxoacetic acid
CID 117358980
ethyl 2-(3-bromo-4,5-dimethylphenyl)-2-oxoacetate
CID 117458800
ethyl 2-(3-bromo-4,5-dihydroxyphenyl)-2-oxoacetate
CID 117466588
propyl 3-bromo-5-methylbenzoate
CID 115999532
ethyl 2-[(3-bromo-5-methylbenzoyl)amino]propanoate
CID 104852542
ethane;methyl 3-bromo-5-methylbenzoate
CID 143959951
methyl 3-bromo-5-methylbenzenecarboperoxoate
CID 166686866
ethyl 2-(3-bromo-5-fluoro-4-methoxyphenyl)-2-oxoacetate
CID 117490190
ethyl 2-(3,4-dihydroxy-5-methylphenyl)-2-oxoacetate
CID 117321438
ethyl 2-(3-hydroxy-4,5-dimethylphenyl)-2-oxoacetate
CID 117317811
ethyl 2-oxo-2-phenylacetate
CID 15349
3-bromo-5-methylbenzamide;3-bromo-5-methylbenzoic acid
CID 159591173

Frequently Asked Questions

What is the IUPAC name of ethyl 2-(3-bromo-5-methylphenyl)-2-oxoacetate?
The IUPAC name of ethyl 2-(3-bromo-5-methylphenyl)-2-oxoacetate (CID 117430307) is ethyl 2-(3-bromo-5-methylphenyl)-2-oxoacetate.
What is the SMILES notation for ethyl 2-(3-bromo-5-methylphenyl)-2-oxoacetate?
The canonical SMILES for ethyl 2-(3-bromo-5-methylphenyl)-2-oxoacetate is CCOC(=O)C(=O)c1cc(C)cc(Br)c1.
What is the InChIKey of ethyl 2-(3-bromo-5-methylphenyl)-2-oxoacetate?
The InChIKey is ZCGAHZDBKLNRLZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H11BrO3/c1-3-15-11(14)10(13)8-4-7(2)5-9(12)6-8/h4-6H,3H2,1-2H3.
What are the key properties of ethyl 2-(3-bromo-5-methylphenyl)-2-oxoacetate?
ethyl 2-(3-bromo-5-methylphenyl)-2-oxoacetate has a molecular weight of 271.11 g/mol, XLogP of 2.50, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-(3-bromo-5-methylphenyl)-2-oxoacetate is sourced from PubChem (CID 117430307), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).