chempirical

Entacapone

C14H15N3O5CAS 130929-57-6305.29 g/mol

Open in Covalent MOL file
NONOHOHN+OO−
AlkeneAmideNitrileNitroPhenol

Properties

Molecular formula
C14H15N3O5
Molar mass
305.29 g/mol
Exact mass
305.1012 Da
Melting point
162–163 °C
logP
1.78Crippen estimate
Polar surface area
127.7 Ų
H-bond donors / acceptors
2 / 6
Rotatable bonds
5
Double bonds
EE/Z, in SMILES order

Identifiers

CAS number
130929-57-6
SMILES
CCN(CC)C(=O)/C(C#N)=C/c1cc(O)c(O)c([N+](=O)[O-])c1
InChIKey
JRURYQJSLYLRLN-BJMVGYQFSA-N
InChI
InChI=1S/C14H15N3O5/c1-3-16(4-2)14(20)10(8-15)5-9-6-11(17(21)22)13(19)12(18)7-9/h5-7,18-19H,3-4H2,1-2H3/b10-5+

Weigh it out

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

Names and synonyms

9 names
  • 2-Propenamide, 2-cyano-3-(3,4-dihydroxy-5-nitrophenyl)-N,N-diethyl-, (2E)-
  • 2-Propenamide, 2-cyano-3-(3,4-dihydroxy-5-nitrophenyl)-N,N-diethyl-, (E)-
  • (2E)-2-Cyano-3-(3,4-dihydroxy-5-nitrophenyl)-N,N-diethyl-2-propenamide
  • Comtan
  • OR 611
  • (E)-Entacapone
  • Entacom
  • Parkicapone
  • Comtess

Work with Entacapone

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

3,4-Dihydroxy-5-nitrobenzaldehyde116313-85-045 % similar Tyrphostin ag 126118409-62-443 % similar Tolcapone134308-13-738 % similar Tyrphostin A46122520-85-835 % similar 3,5-Dinitro-4-hydroxyphenylacetic acid10463-37-334 % similar 5-Nitrovanillin6635-20-734 % similar 2,4-Dichloro-3-ethyl-6-nitrophenol99817-36-434 % similar 2,6-Dinitro-P-cresol609-93-834 % similar

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

Elsewhere

PubChem CAS Common Chemistry NIST WebBook