2-(3-bromo-4-methoxy-5-methylphenyl)-2-oxoacetic acid

C10H9BrO4 — CID 117434845

IUPAC2-(3-bromo-4-methoxy-5-methylphenyl)-2-oxoacetic acid
SMILESCOc1c(C)cc(C(=O)C(=O)O)cc1Br
InChIInChI=1S/C10H9BrO4/c1-5-3-6(8(12)10(13)14)4-7(11)9(5)15-2/h3-4H,1-2H3,(H,13,14)
InChIKeyIGRSRBOXBCJWRW-UHFFFAOYSA-N
MW273.08 g/mol
LogP2.03
Rot. Bonds3

About 2-(3-bromo-4-methoxy-5-methylphenyl)-2-oxoacetic acid

2-(3-bromo-4-methoxy-5-methylphenyl)-2-oxoacetic acid (PubChem CID 117434845) has the molecular formula C10H9BrO4 and a molecular weight of 273.08 g/mol. Its IUPAC name is 2-(3-bromo-4-methoxy-5-methylphenyl)-2-oxoacetic acid.

Molecular Properties

Compound Name2-(3-bromo-4-methoxy-5-methylphenyl)-2-oxoacetic acid
PubChem CID117434845
Molecular FormulaC10H9BrO4
Molecular Weight273.08 g/mol
Exact Mass271.97
IUPAC Name2-(3-bromo-4-methoxy-5-methylphenyl)-2-oxoacetic acid
SMILESCOc1c(C)cc(C(=O)C(=O)O)cc1Br
InChIInChI=1S/C10H9BrO4/c1-5-3-6(8(12)10(13)14)4-7(11)9(5)15-2/h3-4H,1-2H3,(H,13,14)
InChIKeyIGRSRBOXBCJWRW-UHFFFAOYSA-N
XLogP2.03
TPSA63.60 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500273.08
LogP ≤ 52.03
H-Bond Donors ≤ 51
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-4-methoxy-5-methylsulfanylphenyl)-2-oxoacetic acid
CID 117490347
2-(4-methoxy-3,5-dimethylphenyl)-2-oxoacetamide
CID 116924503
2-(3-bromo-2-methoxy-5,6,7,8-tetrahydronaphthalen-1-yl)-2-oxoacetic acid
CID 117498092
2-(4-methoxy-2,3,5-trimethylphenyl)-2-oxoacetic acid
CID 82286864
3-(3-bromo-4-methoxy-5-methylphenyl)-3-methylbutanoic acid
CID 117485174
2-(5-bromo-4-fluoro-2-methoxy-3-methylphenyl)-2-oxoacetic acid
CID 117469922
2-(4-bromo-3-methoxyphenyl)-2-oxoacetic acid
CID 146888636
2-amino-3-(3-bromo-4-methoxy-5-methylphenyl)propanoic acid
CID 117464888
ethyl 2-(3-bromo-5-fluoro-4-methoxyphenyl)-2-oxoacetate
CID 117490190
4-methoxy-3,5-dimethylbenzenecarbothioic S-acid
CID 116918890
2-amino-2-(4-bromo-2,3-dimethoxy-6-methylphenyl)acetic acid
CID 117488957
(4-bromophenyl)-(4-methoxy-3,5-dimethylphenyl)methanone
CID 2756951

Frequently Asked Questions

What is the IUPAC name of 2-(3-bromo-4-methoxy-5-methylphenyl)-2-oxoacetic acid?
The IUPAC name of 2-(3-bromo-4-methoxy-5-methylphenyl)-2-oxoacetic acid (CID 117434845) is 2-(3-bromo-4-methoxy-5-methylphenyl)-2-oxoacetic acid.
What is the SMILES notation for 2-(3-bromo-4-methoxy-5-methylphenyl)-2-oxoacetic acid?
The canonical SMILES for 2-(3-bromo-4-methoxy-5-methylphenyl)-2-oxoacetic acid is COc1c(C)cc(C(=O)C(=O)O)cc1Br.
What is the InChIKey of 2-(3-bromo-4-methoxy-5-methylphenyl)-2-oxoacetic acid?
The InChIKey is IGRSRBOXBCJWRW-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H9BrO4/c1-5-3-6(8(12)10(13)14)4-7(11)9(5)15-2/h3-4H,1-2H3,(H,13,14).
What are the key properties of 2-(3-bromo-4-methoxy-5-methylphenyl)-2-oxoacetic acid?
2-(3-bromo-4-methoxy-5-methylphenyl)-2-oxoacetic acid has a molecular weight of 273.08 g/mol, XLogP of 2.03, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3-bromo-4-methoxy-5-methylphenyl)-2-oxoacetic acid is sourced from PubChem (CID 117434845), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).