chempirical

Tolcapone

C14H11NO5CAS 134308-13-7273.24 g/mol

Open in Covalent MOL file
OOHOHN+OO−
KetoneNitroPhenol

Properties

Molecular formula
C14H11NO5
Molar mass
273.24 g/mol
Exact mass
273.0637 Da
Melting point
141–143 °C
logP
2.55Crippen estimate
Polar surface area
100.7 Ų
H-bond donors / acceptors
2 / 5
Rotatable bonds
3

Identifiers

CAS number
134308-13-7
SMILES
Cc1ccc(C(=O)c2cc(O)c(O)c([N+](=O)[O-])c2)cc1
InChIKey
MIQPIUSUKVNLNT-UHFFFAOYSA-N
InChI
InChI=1S/C14H11NO5/c1-8-2-4-9(5-3-8)13(17)10-6-11(15(19)20)14(18)12(16)7-10/h2-7,16,18H,1H3

Weigh it out

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

Names and synonyms

5 names
  • Methanone, (3,4-dihydroxy-5-nitrophenyl)(4-methylphenyl)-
  • (3,4-Dihydroxy-5-nitrophenyl)(4-methylphenyl)methanone
  • Ro 40-7592
  • 3,4-Dihydroxy-4′-methyl-5-nitrobenzophenone
  • Tasmar

Work with Tolcapone

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

2,6-Dinitro-P-cresol609-93-851 % similar 4-Methyl-2-nitrophenol119-33-551 % similar 5-Methyl-2-nitrophenol700-38-951 % similar 4-Hydroxy-3-nitroacetophenone6322-56-149 % similar 4-Hydroxy-3-nitrobenzoic acid616-82-047 % similar 3-Hydroxy-4-nitrobenzoic acid619-14-747 % similar 2,4-Dimethyl-6-nitrophenol14452-34-747 % similar Methyl 4-hydroxy-3-nitrobenzoate99-42-346 % similar

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

Same formula

Benzyl 4-nitrophenyl carbonate13795-24-9

Elsewhere

PubChem CAS Common Chemistry NIST WebBook