chempirical

trans-4-Methyl-beta-nitrostyrene

C9H9NO2CAS 5153-68-4163.18 g/mol

Open in Covalent MOL file
N+OO−
AlkeneNitro

Properties

Molecular formula
C9H9NO2
Molar mass
163.18 g/mol
Exact mass
163.0633 Da
logP
2.24Crippen estimate
Polar surface area
43.1 Ų
H-bond donors / acceptors
0 / 2
Rotatable bonds
2
Double bonds
EE/Z, in SMILES order

Hazards

No GHS classification is on file for this compound. That is not evidence that it is harmless. Search the SDS library

Identifiers

CAS number
5153-68-4
SMILES
CC1=CC=C(C=C1)/C=C/[N+](=O)[O-]
InChIKey
JSPNBERPFLONRX-VOTSOKGWSA-N
InChI
InChI=1S/C9H9NO2/c1-8-2-4-9(5-3-8)6-7-10(11)12/h2-7H,1H3/b7-6+

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Work with trans-4-Methyl-beta-nitrostyrene

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

β-Nitrostyrene102-96-563 % similar 4-Hydroxy-B-nitrostyrene3179-08-663 % similar 1-Chloro-4-(2-nitroethenyl)benzene706-07-063 % similar 1-Fluoro-4-(2-nitroethenyl)benzene706-08-163 % similar 1-Methoxy-4-(2-nitroethenyl)benzene3179-10-062 % similar 3,4-Dichloro-omega-nitrostyrene18984-16-253 % similar 3,4-Dimethoxy-B-nitrostyrene4230-93-753 % similar 5-(2-Nitroethenyl)-1,3-benzodioxole1485-00-349 % similar

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

Same formula

2,6-Diacetylpyridine1129-30-2 1-Phenyl-1,2-propanedione 2-oxime119-51-7 4-Acetamidobenzaldehyde122-85-0 (3R,4S)-3-Hydroxy-4-phenyl-2-azetidinone132127-34-5 2-Hydroxy-7,8-dihydro-5(6H)-quinolinone15450-69-8 (±)-Indoline-2-carboxylic acid16851-56-2 2,6-Dimethoxybenzonitrile16932-49-3 2,5-Dimethyl-β-oxo-3-furanpropanenitrile175276-62-7

Elsewhere

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