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

C9H7BrO3 — CID 117358980

IUPAC2-(3-bromo-5-methylphenyl)-2-oxoacetic acid
SMILESCc1cc(Br)cc(C(=O)C(=O)O)c1
InChIInChI=1S/C9H7BrO3/c1-5-2-6(4-7(10)3-5)8(11)9(12)13/h2-4H,1H3,(H,12,13)
InChIKeyNWADQWWDBXMAAK-UHFFFAOYSA-N
MW243.06 g/mol
LogP2.02
Rot. Bonds2

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

2-(3-bromo-5-methylphenyl)-2-oxoacetic acid (PubChem CID 117358980) has the molecular formula C9H7BrO3 and a molecular weight of 243.06 g/mol. Its IUPAC name is 2-(3-bromo-5-methylphenyl)-2-oxoacetic acid.

Molecular Properties

Compound Name2-(3-bromo-5-methylphenyl)-2-oxoacetic acid
PubChem CID117358980
Molecular FormulaC9H7BrO3
Molecular Weight243.06 g/mol
Exact Mass241.96
IUPAC Name2-(3-bromo-5-methylphenyl)-2-oxoacetic acid
SMILESCc1cc(Br)cc(C(=O)C(=O)O)c1
InChIInChI=1S/C9H7BrO3/c1-5-2-6(4-7(10)3-5)8(11)9(12)13/h2-4H,1H3,(H,12,13)
InChIKeyNWADQWWDBXMAAK-UHFFFAOYSA-N
XLogP2.02
TPSA54.37 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500243.06
LogP ≤ 52.02
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze 2-(3-bromo-5-methylphenyl)-2-oxoacetic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

2-(3,5-dibromophenyl)-2-oxoacetic acid
CID 175783678
ethyl 2-(3-bromo-5-methylphenyl)-2-oxoacetate
CID 117430307
3-bromo-5-methylbenzamide;3-bromo-5-methylbenzoic acid
CID 159591173
ethane;methyl 3-bromo-5-methylbenzoate
CID 143959951
methyl 3-bromo-5-methylbenzenecarboperoxoate
CID 166686866
1-(3-bromo-5-methylphenyl)prop-2-en-1-one
CID 114982463
3-bromo-5-methylbenzoic acid;1-(3-bromo-5-methylphenyl)-2-hydroxyethanone;methanol;thionyl dichloride
CID 159317621
propyl 3-bromo-5-methylbenzoate
CID 115999532
3-bromo-N-methoxy-N,5-dimethylbenzamide
CID 89425186
3-bromo-5-methyl-N-(2,4,6-trimethylphenyl)benzamide
CID 104851725
2-[(3-bromo-5-methylbenzoyl)amino]-3-methylbutanoic acid
CID 104850643
3-bromo-N-[3-(hydroxymethyl)pentan-3-yl]-5-methylbenzamide
CID 104852638

Frequently Asked Questions

What is the IUPAC name of 2-(3-bromo-5-methylphenyl)-2-oxoacetic acid?
The IUPAC name of 2-(3-bromo-5-methylphenyl)-2-oxoacetic acid (CID 117358980) is 2-(3-bromo-5-methylphenyl)-2-oxoacetic acid.
What is the SMILES notation for 2-(3-bromo-5-methylphenyl)-2-oxoacetic acid?
The canonical SMILES for 2-(3-bromo-5-methylphenyl)-2-oxoacetic acid is Cc1cc(Br)cc(C(=O)C(=O)O)c1.
What is the InChIKey of 2-(3-bromo-5-methylphenyl)-2-oxoacetic acid?
The InChIKey is NWADQWWDBXMAAK-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H7BrO3/c1-5-2-6(4-7(10)3-5)8(11)9(12)13/h2-4H,1H3,(H,12,13).
What are the key properties of 2-(3-bromo-5-methylphenyl)-2-oxoacetic acid?
2-(3-bromo-5-methylphenyl)-2-oxoacetic acid has a molecular weight of 243.06 g/mol, XLogP of 2.02, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3-bromo-5-methylphenyl)-2-oxoacetic acid is sourced from PubChem (CID 117358980), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).