2-(4-bromo-2-methyl-6-nitrophenyl)-2-oxoacetic acid

C9H6BrNO5 — CID 163353838

IUPAC2-(4-bromo-2-methyl-6-nitrophenyl)-2-oxoacetic acid
SMILESCc1cc(Br)cc([N+](=O)[O-])c1C(=O)C(=O)O
InChIInChI=1S/C9H6BrNO5/c1-4-2-5(10)3-6(11(15)16)7(4)8(12)9(13)14/h2-3H,1H3,(H,13,14)
InChIKeyLCGSIVBJSACPAC-UHFFFAOYSA-N
MW288.05 g/mol
LogP1.93
Rot. Bonds3

About 2-(4-bromo-2-methyl-6-nitrophenyl)-2-oxoacetic acid

2-(4-bromo-2-methyl-6-nitrophenyl)-2-oxoacetic acid (PubChem CID 163353838) has the molecular formula C9H6BrNO5 and a molecular weight of 288.05 g/mol. Its IUPAC name is 2-(4-bromo-2-methyl-6-nitrophenyl)-2-oxoacetic acid.

Molecular Properties

Compound Name2-(4-bromo-2-methyl-6-nitrophenyl)-2-oxoacetic acid
PubChem CID163353838
Molecular FormulaC9H6BrNO5
Molecular Weight288.05 g/mol
Exact Mass286.94
IUPAC Name2-(4-bromo-2-methyl-6-nitrophenyl)-2-oxoacetic acid
SMILESCc1cc(Br)cc([N+](=O)[O-])c1C(=O)C(=O)O
InChIInChI=1S/C9H6BrNO5/c1-4-2-5(10)3-6(11(15)16)7(4)8(12)9(13)14/h2-3H,1H3,(H,13,14)
InChIKeyLCGSIVBJSACPAC-UHFFFAOYSA-N
XLogP1.93
TPSA97.51 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500288.05
LogP ≤ 51.93
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'diketo_group', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Analyze 2-(4-bromo-2-methyl-6-nitrophenyl)-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-bromo-1-(4-bromo-2-methyl-6-nitrophenyl)ethanone
CID 131371990
(4-bromo-2-methyl-6-nitrophenyl)methanol
CID 118806075
2,4-dimethyl-6-nitrobenzoic acid
CID 53416170
2-(5-bromo-2-methyl-3-nitrophenyl)acetic acid
CID 53482079
2-methyl-4,6-dinitrobenzoic acid
CID 53400679
4-bromo-2-cyano-6-nitrobenzoic acid
CID 118821970
5-(4-bromo-2-methyl-6-nitrophenoxy)pentan-2-one
CID 79844964
2-amino-3-(4-bromo-2-methyl-6-nitrophenoxy)propanoic acid
CID 79844114
1-(5-bromo-2-methyl-3-nitrophenyl)butan-1-one
CID 121380949
2-(2-fluoro-4-methyl-5-nitrophenyl)-2-oxoacetic acid
CID 165489026
5-bromo-1-methyl-3-nitro-2-(trifluoromethylsulfanyl)benzene
CID 134629398
4-(4-bromo-2-methyl-6-nitrophenoxy)-2-methyl-2-(methylamino)butanoic acid
CID 79843180

Frequently Asked Questions

What is the IUPAC name of 2-(4-bromo-2-methyl-6-nitrophenyl)-2-oxoacetic acid?
The IUPAC name of 2-(4-bromo-2-methyl-6-nitrophenyl)-2-oxoacetic acid (CID 163353838) is 2-(4-bromo-2-methyl-6-nitrophenyl)-2-oxoacetic acid.
What is the SMILES notation for 2-(4-bromo-2-methyl-6-nitrophenyl)-2-oxoacetic acid?
The canonical SMILES for 2-(4-bromo-2-methyl-6-nitrophenyl)-2-oxoacetic acid is Cc1cc(Br)cc([N+](=O)[O-])c1C(=O)C(=O)O.
What is the InChIKey of 2-(4-bromo-2-methyl-6-nitrophenyl)-2-oxoacetic acid?
The InChIKey is LCGSIVBJSACPAC-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H6BrNO5/c1-4-2-5(10)3-6(11(15)16)7(4)8(12)9(13)14/h2-3H,1H3,(H,13,14).
What are the key properties of 2-(4-bromo-2-methyl-6-nitrophenyl)-2-oxoacetic acid?
2-(4-bromo-2-methyl-6-nitrophenyl)-2-oxoacetic acid has a molecular weight of 288.05 g/mol, XLogP of 1.93, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-bromo-2-methyl-6-nitrophenyl)-2-oxoacetic acid is sourced from PubChem (CID 163353838), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).