chempirical

2′-Hydroxy-3′-nitroacetophenone

C8H7NO4CAS 28177-69-7181.15 g/mol

Open in Covalent MOL file
ON+OO−HO
KetoneNitroPhenol

Properties

Molecular formula
C8H7NO4
Molar mass
181.15 g/mol
Exact mass
181.0375 Da
Melting point
98.5–99.5 °C
logP
1.50Crippen estimate
Polar surface area
80.4 Ų
H-bond donors / acceptors
1 / 4
Rotatable bonds
2

Identifiers

CAS number
28177-69-7
SMILES
CC(=O)c1cccc([N+](=O)[O-])c1O
InChIKey
XQZGSPSZLMKODN-UHFFFAOYSA-N
InChI
InChI=1S/C8H7NO4/c1-5(10)6-3-2-4-7(8(6)11)9(12)13/h2-4,11H,1H3

Weigh it out

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

Names and synonyms

7 names
  • Ethanone, 1-(2-hydroxy-3-nitrophenyl)-
  • Acetophenone, 2′-hydroxy-3′-nitro-
  • 1-(2-Hydroxy-3-nitrophenyl)ethanone
  • 3′-Nitro-2′-hydroxyacetophenone
  • 2-Acetyl-6-nitrophenol
  • NSC 111935
  • 1-(2-Hydroxy-3-nitrophenyl)ethan-1-one

Work with 2′-Hydroxy-3′-nitroacetophenone

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

3-Nitrosalicylic acid85-38-167 % similar Methyl 3-nitrosalicylate22621-41-664 % similar 2-Hydroxy-5-chloro-3-nitroacetophenone84942-40-564 % similar 2,6-Dinitrophenol573-56-862 % similar 2-Methyl-6-nitrophenol13073-29-556 % similar 2-Bromo-6-nitrophenol13073-25-154 % similar 2-Chloro-6-nitrophenol603-86-154 % similar 2-Hydroxy-3-nitrobenzaldehyde5274-70-454 % similar

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

Same formula

2-Aminoterephthalic acid10312-55-7 (4-Nitrophenyl)acetic acid104-03-0 2-Methyl-6-nitrobenzoic acid13506-76-8 2-Methoxy-4-nitrobenzaldehyde136507-15-8 1-(2-Hydroxy-5-nitrophenyl)ethanone1450-76-6 2,3-Dihydro-6-nitro-1,4-benzodioxin16498-20-7 5-Methyl 2,5-pyridinedicarboxylate17874-79-2 3-Nitrophenylacetic acid1877-73-2

Elsewhere

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