Benzenebutanoic acid, 4-(1-methylethyl)-3-nitro-gamma-oxo-

HCID 205451

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Basic information

CAS: 17981-64-5
Standard SMILES: CC(C)c1ccc(C(=O)CCC(=O)O)cc1[N+](=O)[O-]
InChIKey: LYFLGGZGTCNVQV-UHFFFAOYSA-N
Molecular formula: C13H15NO5
Average molar mass: 265.26 g/mol
Monoisotopic mass: 265.09502258

Names & identifiers

Preferred name: Benzenebutanoic acid, 4-(1-methylethyl)-3-nitro-gamma-oxo-
IUPAC: 4-(3-nitro-4-propan-2-ylphenyl)-4-oxobutanoic acid

Names & synonyms

CB 849Benzenebutanoic acid, 4-(1-methylethyl)-3-nitro-gamma-oxo-BRN 22943404-(1-Methylethyl)-3-nitro-gamma-oxobenzenebutanoic acid17981-64-5Acide, (isopropyl-4 nitro-3 phenyl)-4 oxo-4 butyrique [French]DTXSID80170871Acide, (isopropyl-4 nitro-3 phenyl)-4 oxo-4 butyriqueRefChem:324401DTXCID80933624-[3-nitro-4-(propan-2-yl)phenyl]-4-oxobutanoic acid

Database identifiers

CAS: 17981-64-5
PubChem CID: 205451
DTXSID: DTXSID80170871

Properties

Computed structural properties

XLogP: 2
Topological polar surface area: 100 Å²
Hydrogen bond donors: 1
Hydrogen bond acceptors: 5
Rotatable bonds: 5
Heavy atoms: 19
Formal charge: 0
Complexity: 361

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