chempirical

3,4-Dihydroxybenzonitrile

C7H5NO2CAS 17345-61-8135.12 g/mol

Open in Covalent MOL file
NOHOH
NitrilePhenol

Properties

Molecular formula
C7H5NO2
Molar mass
135.12 g/mol
Exact mass
135.0320 Da
logP
0.97Crippen estimate
Polar surface area
64.3 Ų
H-bond donors / acceptors
2 / 3
Rotatable bonds
0

Identifiers

CAS number
17345-61-8
SMILES
N#Cc1ccc(O)c(O)c1
InChIKey
NUWHYWYSMAPBHK-UHFFFAOYSA-N
InChI
InChI=1S/C7H5NO2/c8-4-5-1-2-6(9)7(10)3-5/h1-3,9-10H

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Names and synonyms

6 names
  • Benzonitrile, 3,4-dihydroxy-
  • Protocatechunitrile
  • 4-Cyanopyrocatechol
  • 4-Cyano-1,2-dihydroxybenzene
  • 4-Cyanobenzene-1,2-diol
  • 4-Cyanocatechol

Work with 3,4-Dihydroxybenzonitrile

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-Bromo-4-hydroxybenzonitrile2315-86-864 % similar 4-Cyano-2-fluorophenol405-04-964 % similar 4-Hydroxy-3-(trifluoromethyl)benzonitrile124811-71-858 % similar 4-Hydroxy-3-methoxybenzonitrile4421-08-358 % similar 3-Hydroxy-4-methoxybenzonitrile52805-46-658 % similar 4-Cyano-2-nitrophenol3272-08-053 % similar 3,6-Dihydroxy-1,2-benzenedicarbonitrile4733-50-052 % similar 1,4-Dicyanobenzene623-26-750 % similar

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

Same formula

3,5-Dihydroxybenzonitrile19179-36-3 1,2-Benzisoxazol-3(2H)-one21725-69-9 2,6-Diformylpyridine5431-44-7 2(3H)-Benzoxazolone59-49-4

Elsewhere

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