4-Nitrocinnamaldehyde

C9H7NO3CAS 49678-08-2177.16 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
logP
1.81Crippen estimate
Polar surface area
60.2 Ų
H-bond donors / acceptors
0 / 3
Rotatable bonds
3
Double bonds
EE/Z, in SMILES order

Hazards

Warning
Irritant (GHS07)

Aggregated from 44 ECHA notifications, via PubChem; a share says how many notifiers assign that statement.

Precautionary statements

P264, P264+P265, P280, P302+P352, P305+P351+P338, P321, P332+P317, P337+P317, P362+P364

Identifiers

CAS number
49678-08-2
SMILES
C1=CC(=CC=C1/C=C/C=O)[N+](=O)[O-]
InChIKey
ALGQVMMYDWQDEC-OWOJBTEDSA-N
InChI
InChI=1S/C9H7NO3/c11-7-1-2-8-3-5-9(6-4-8)10(12)13/h1-7H/b2-1+

Weigh it out

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

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

Stereoisomers, salts and isotopologues

The same compound in another form: other stereochemistry, a salt or hydrate, the free acid or base, or an isotope-labelled version.

4-Nitrocinnamaldehyde1734-79-8Stereo not defined

Similar compounds

4,4'-Dinitrostilbene2501-02-271 % similar 4-Nitrobenzaldehyde555-16-861 % similar 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

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

Elsewhere

PubChem CAS Common Chemistry NIST WebBook