Entacapone

C₁₄H₁₅N₃O₅CAS 130929-57-6305.29 g/mol

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Alkene Amide Nitrile Nitro Phenol

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 Å²
H-bond donors / acceptors: 2 / 6
Rotatable bonds: 5
Double bonds: EE/Z, in SMILES order

Hazards

Warning

H302 Harmful if swallowed25% of notifiers
H315 Causes skin irritation50% of notifiers
H319 Causes serious eye irritation50% of notifiers
H332 Harmful if inhaled25% of notifiers
H335 May cause respiratory irritation25% of notifiers
H413 May cause long lasting harmful effects to aquatic life25% of notifiers

Aggregated from 4 ECHA notifications, via PubChem; a share says how many notifiers assign that statement.

Precautionary statements

P261, P264, P264+P265, P270, P271, P273, P280, P301+P317, P302+P352, P304+P340, P305+P351+P338, P317, P319, P321, P330, P332+P317, P337+P317, P362+P364, P403+P233, P405, P501

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+

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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 2,6-Dihydroxy-3-nitrobenzonitrile233585-04-134 % similar 5-Nitrovanillin6635-20-734 % similar 2,4-Dichloro-3-ethyl-6-nitrophenol99817-36-434 % similar

Tanimoto similarity of circular fingerprints over the whole catalogue.

All similar compounds

Elsewhere

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