ethyl 2-(3-bromo-4,5-dimethylphenyl)-2-oxoacetate

C12H13BrO3 — CID 117458800

IUPACethyl 2-(3-bromo-4,5-dimethylphenyl)-2-oxoacetate
SMILESCCOC(=O)C(=O)c1cc(C)c(C)c(Br)c1
InChIInChI=1S/C12H13BrO3/c1-4-16-12(15)11(14)9-5-7(2)8(3)10(13)6-9/h5-6H,4H2,1-3H3
InChIKeyRPCCABMXHSTGBU-UHFFFAOYSA-N
MW285.14 g/mol
LogP2.81
Rot. Bonds3

About ethyl 2-(3-bromo-4,5-dimethylphenyl)-2-oxoacetate

ethyl 2-(3-bromo-4,5-dimethylphenyl)-2-oxoacetate (PubChem CID 117458800) has the molecular formula C12H13BrO3 and a molecular weight of 285.14 g/mol. Its IUPAC name is ethyl 2-(3-bromo-4,5-dimethylphenyl)-2-oxoacetate.

Molecular Properties

Compound Nameethyl 2-(3-bromo-4,5-dimethylphenyl)-2-oxoacetate
PubChem CID117458800
Molecular FormulaC12H13BrO3
Molecular Weight285.14 g/mol
Exact Mass284.00
IUPAC Nameethyl 2-(3-bromo-4,5-dimethylphenyl)-2-oxoacetate
SMILESCCOC(=O)C(=O)c1cc(C)c(C)c(Br)c1
InChIInChI=1S/C12H13BrO3/c1-4-16-12(15)11(14)9-5-7(2)8(3)10(13)6-9/h5-6H,4H2,1-3H3
InChIKeyRPCCABMXHSTGBU-UHFFFAOYSA-N
XLogP2.81
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500285.14
LogP ≤ 52.81
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

ethyl 2-(3-hydroxy-4,5-dimethylphenyl)-2-oxoacetate
CID 117317811
ethyl 2-(3-bromo-4,5-dihydroxyphenyl)-2-oxoacetate
CID 117466588
ethyl 2-(3-bromo-5-methylphenyl)-2-oxoacetate
CID 117430307
ethyl 2-(3,4-dihydroxy-5-methylphenyl)-2-oxoacetate
CID 117321438
ethyl 2-(3-bromo-5-fluoro-4-methoxyphenyl)-2-oxoacetate
CID 117490190
ethyl 2-(2,5-dibromo-4-methylphenyl)-2-oxoacetate
CID 81473961
methyl 3-(2-ethoxy-2-oxoacetyl)-4,5-dimethylbenzoate
CID 117414716
ethyl 2-[3-(difluoromethyl)-4-hydroxy-5-methylphenyl]-2-oxoacetate
CID 117398681
ethyl 2-(4-bromo-2-fluoro-3-methylphenyl)-2-oxoacetate
CID 117466629
ethyl 2-(3-bromo-4-cyclopropylsulfanylphenyl)-2-oxoacetate
CID 59570898
ethyl 2-oxo-2-phenylacetate
CID 15349
5-(2-ethoxy-2-oxoacetyl)-3-fluoro-2-methylbenzoic acid
CID 117388275

Frequently Asked Questions

What is the IUPAC name of ethyl 2-(3-bromo-4,5-dimethylphenyl)-2-oxoacetate?
The IUPAC name of ethyl 2-(3-bromo-4,5-dimethylphenyl)-2-oxoacetate (CID 117458800) is ethyl 2-(3-bromo-4,5-dimethylphenyl)-2-oxoacetate.
What is the SMILES notation for ethyl 2-(3-bromo-4,5-dimethylphenyl)-2-oxoacetate?
The canonical SMILES for ethyl 2-(3-bromo-4,5-dimethylphenyl)-2-oxoacetate is CCOC(=O)C(=O)c1cc(C)c(C)c(Br)c1.
What is the InChIKey of ethyl 2-(3-bromo-4,5-dimethylphenyl)-2-oxoacetate?
The InChIKey is RPCCABMXHSTGBU-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13BrO3/c1-4-16-12(15)11(14)9-5-7(2)8(3)10(13)6-9/h5-6H,4H2,1-3H3.
What are the key properties of ethyl 2-(3-bromo-4,5-dimethylphenyl)-2-oxoacetate?
ethyl 2-(3-bromo-4,5-dimethylphenyl)-2-oxoacetate has a molecular weight of 285.14 g/mol, XLogP of 2.81, 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-4,5-dimethylphenyl)-2-oxoacetate is sourced from PubChem (CID 117458800), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).