chempirical

4-Nitrocinnamaldehyde

C9H7NO3CAS 1734-79-8177.16 g/mol

Open in Covalent MOL file
ON+OO−
AldehydeAlkeneNitro

Properties

Molecular formula
C9H7NO3
Molar mass
177.16 g/mol
Exact mass
177.0426 Da
Melting point
137–140 °C
logP
1.81Crippen estimate
Polar surface area
60.2 Ų
H-bond donors / acceptors
0 / 3
Rotatable bonds
3

Identifiers

CAS number
1734-79-8
SMILES
O=CC=Cc1ccc([N+](=O)[O-])cc1
InChIKey
ALGQVMMYDWQDEC-UHFFFAOYSA-N
InChI
InChI=1S/C9H7NO3/c11-7-1-2-8-3-5-9(6-4-8)10(12)13/h1-7H

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Names and synonyms

9 names
  • 2-Propenal, 3-(4-nitrophenyl)-
  • Cinnamaldehyde, p-nitro-
  • 3-(4-Nitrophenyl)-2-propenal
  • p-Nitrocinnamaldehyde
  • NSC 1318
  • 4-Nitrocinnamic aldehyde
  • 4-Nitrocinnamaldahyde
  • 3-(4-Nitrophenyl)acrolein
  • 3-(4-Nitrophenyl)acrylaldehyde

Work with 4-Nitrocinnamaldehyde

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-Nitrophenyl)-2-propen-1-ol1504-63-860 % similar 1,4-Dinitrobenzene100-25-456 % similar 4-Nitrostyrene100-13-055 % similar 4-Nitrocinnamic acid619-89-653 % similar trans-4-Nitrocinnamic acid882-06-453 % similar 4-Nitrobenzaldehyde oxime1129-37-950 % similar 4-Nitrochalcone1222-98-650 % similar 4,4′-Dinitro-1,1′-biphenyl1528-74-150 % similar

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

Same formula

2,3-Dihydro-1,4-benzodioxin-6-yl isocyanate100275-94-3 5-Carboxyoxindole102359-00-2 N-Methylisatoic anhydride10328-92-4 5-Nitro-2-indanone116530-60-0 N-(Hydroxymethyl)phthalimide118-29-6 2-Nitrocinnamaldehyde1466-88-2 5-Hydroxyindole-2-carboxylic acid21598-06-1 6-Nitroindanone24623-24-3

Elsewhere

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