chempirical

3,4-Dihydroxy-5-nitrobenzaldehyde

C7H5NO5CAS 116313-85-0183.12 g/mol

Open in Covalent MOL file
OOHOHN+OO−
AldehydeNitroPhenol

Properties

Molecular formula
C7H5NO5
Molar mass
183.12 g/mol
Exact mass
183.0168 Da
Melting point
148–150 °C
logP
0.82Crippen estimate
Polar surface area
100.7 Ų
H-bond donors / acceptors
2 / 5
Rotatable bonds
2

Identifiers

CAS number
116313-85-0
SMILES
O=Cc1cc(O)c(O)c([N+](=O)[O-])c1
InChIKey
BBFJODMCHICIAA-UHFFFAOYSA-N
InChI
InChI=1S/C7H5NO5/c9-3-4-1-5(8(12)13)7(11)6(10)2-4/h1-3,10-11H

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Names and synonyms

3 names
  • Benzaldehyde, 3,4-dihydroxy-5-nitro-
  • 3-Nitro-4,5-dihydroxybenzaldehyde
  • 4,5-Dihydroxy-3-nitrobenzaldehyde

Work with 3,4-Dihydroxy-5-nitrobenzaldehyde

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

4-Hydroxy-3-nitrobenzaldehyde3011-34-567 % similar 5-Nitrovanillin6635-20-765 % similar 3-Hydroxy-4-nitrobenzaldehyde704-13-264 % similar 3,4,5-Trihydroxybenzaldehyde13677-79-761 % similar 3,5-Dinitrosalicylaldehyde2460-59-558 % similar Styphnic acid82-71-351 % similar Picric acid88-89-151 % similar 4-Bromo-3-nitrobenzaldehyde163596-75-650 % similar

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

Same formula

Chelidamic acid138-60-3 5-Hydroxy-2-nitrobenzoic acid610-37-7 4-Hydroxy-3-nitrobenzoic acid616-82-0 3-Hydroxy-4-nitrobenzoic acid619-14-7 2-Hydroxy-4-nitrobenzoic acid619-19-2 3-(5-Nitro-2-furyl)acrylic acid6281-23-8 3-Nitrosalicylic acid85-38-1 5-Nitrosalicylic acid96-97-9

Elsewhere

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