chempirical

Nitrophloroglucinol

C6H5NO5CAS 16600-92-3171.11 g/mol

Open in Covalent MOL file
ON+O−HOOHHO
NitroPhenol

Properties

Molecular formula
C6H5NO5
Molar mass
171.11 g/mol
Exact mass
171.0168 Da
Melting point
191–192 °C
logP
0.71Crippen estimate
Polar surface area
103.8 Ų
H-bond donors / acceptors
3 / 5
Rotatable bonds
1

Identifiers

CAS number
16600-92-3
SMILES
O=[N+]([O-])c1c(O)cc(O)cc1O
InChIKey
QSVQZFVXAUGEMT-UHFFFAOYSA-N
InChI
InChI=1S/C6H5NO5/c8-3-1-4(9)6(7(11)12)5(10)2-3/h1-2,8-10H

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Names and synonyms

6 names
  • 1,3,5-Benzenetriol, 2-nitro-
  • Phloroglucinol, nitro-
  • 2-Nitro-1,3,5-benzenetriol
  • 1,3,5-Trihydroxy-2-nitrobenzene
  • 1-Nitro-2,4,6-trihydroxybenzene
  • 2-Nitrophloroglucinol

Work with Nitrophloroglucinol

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-Nitroresorcinol601-89-861 % similar 4,6-Dinitroresorcinol616-74-052 % similar 2,4-Dinitroresorcinol519-44-848 % similar Styphnic acid82-71-348 % similar 4-Nitrocatechol3316-09-447 % similar 4-Nitrophenol100-02-747 % similar 3-Fluoro-2-nitrophenol385-01-346 % similar 3-Methyl-2-nitrophenol4920-77-846 % similar

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

Same formula

Methyl 5-nitro-2-furoate1874-23-3

Elsewhere

PubChem CAS Common Chemistry NIST WebBook