chempirical

4-Nitrocatechol

C6H5NO4CAS 3316-09-4155.11 g/mol

Open in Covalent MOL file
ON+O−OHOH
NitroPhenol

Properties

Molecular formula
C6H5NO4
Molar mass
155.11 g/mol
Exact mass
155.0219 Da
Melting point
174–176 °C
logP
1.01Crippen estimate
Polar surface area
83.6 Ų
H-bond donors / acceptors
2 / 4
Rotatable bonds
1

Identifiers

CAS number
3316-09-4
SMILES
O=[N+]([O-])c1ccc(O)c(O)c1
InChIKey
XJNPNXSISMKQEX-UHFFFAOYSA-N
InChI
InChI=1S/C6H5NO4/c8-5-2-1-4(7(10)11)3-6(5)9/h1-3,8-9H

Weigh it out

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Names and synonyms

11 names
  • 1,2-Benzenediol, 4-nitro-
  • Pyrocatechol, 4-nitro-
  • 4-Nitro-1,2-benzenediol
  • 4-Nitropyrocatechol
  • 4-Nitro-1,2-dihydroxybenzene
  • 1,2-Dihydroxy-4-nitrobenzene
  • 3,4-Dihydroxynitrobenzene
  • p-Nitrocatechol
  • 4-Nitrobenzcatechin
  • NSC 80651
  • 3,4-Dihydroxy-1-nitrobenzene

Work with 4-Nitrocatechol

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

2,5-Dinitrophenol329-71-572 % similar 2,4-Dinitrophenol51-28-572 % similar 2-Amino-5-nitrophenol121-88-070 % similar 2-Methyl-4-nitrophenol99-53-670 % similar 2-Methyl-5-nitrophenol5428-54-668 % similar 2-Bromo-4-nitrophenol5847-59-668 % similar Nitrofungin619-08-968 % similar 2-Chloro-5-nitrophenol619-10-368 % similar

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

Same formula

2,5-Dihydro-2,5-dioxo-1H-pyrrole-1-acetic acid25021-08-3 N-(Methoxycarbonyl)maleimide55750-48-6 2-Nitroresorcinol601-89-8 Citrazinic acid99-11-6

Elsewhere

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