chempirical

3-(2-Nitrophenyl)-2-oxopropanoic acid

C9H7NO5CAS 5461-32-5209.16 g/mol

Open in Covalent MOL file
OOHON+OO−
Carboxylic acidKetoneNitro

Properties

Molecular formula
C9H7NO5
Molar mass
209.16 g/mol
Exact mass
209.0324 Da
Melting point
119–120 °C
logP
0.79Crippen estimate
Polar surface area
97.5 Ų
H-bond donors / acceptors
1 / 4
Rotatable bonds
4

Identifiers

CAS number
5461-32-5
SMILES
O=C(O)C(=O)Cc1ccccc1[N+](=O)[O-]
InChIKey
CGCWRLDEYHZQCW-UHFFFAOYSA-N
InChI
InChI=1S/C9H7NO5/c11-8(9(12)13)5-6-3-1-2-4-7(6)10(14)15/h1-4H,5H2,(H,12,13)

Weigh it out

Type any one amount. The others follow from the molar mass.

Names and synonyms

6 names
  • Benzenepropanoic acid, 2-nitro-α-oxo-
  • Pyruvic acid, (o-nitrophenyl)-
  • 2-Nitro-α-oxobenzenepropanoic acid
  • (o-Nitrophenyl)pyruvic acid
  • (2-Nitrophenyl)pyruvic acid
  • NSC 5598

Work with 3-(2-Nitrophenyl)-2-oxopropanoic acid

Predict the NMR spectrum1H and 13C shifts with multiplicities Make a solutionWhat to weigh for any molarity and volume Check drug-likenessLipinski, Veber and lead-likeness Isotope patternExact mass and the mass spectrum pattern

Similar compounds

(2-Nitrophenyl)acetic acid3740-52-167 % similar 2-Nitrobenzyl alcohol612-25-955 % similar 2,2′-Dinitrodibenzyl16968-19-754 % similar 2-Nitrobenzeneethanol15121-84-351 % similar 2-Nitrobenzyl bromide3958-60-950 % similar 1-Ethyl-2-nitrobenzene612-22-650 % similar 2-Nitrobenzyl chloride612-23-750 % similar 2-Methyl-3-nitrobenzeneacetic acid23876-15-549 % similar

Tanimoto similarity of circular fingerprints over the whole catalogue. All similar compounds

Same formula

Methyl 3-formyl-2-nitrobenzoate138229-59-1 Methyl 4-formyl-3-nitrobenzoate153813-69-5

Elsewhere

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