chempirical

3-Nitrovalerophenone

C11H13NO3CAS 80460-02-2207.23 g/mol

Open in Covalent MOL file
ON+OO−
KetoneNitro

Properties

Molecular formula
C11H13NO3
Molar mass
207.23 g/mol
Exact mass
207.0895 Da
logP
2.31Crippen estimate
Polar surface area
60.2 Ų
H-bond donors / acceptors
0 / 3
Rotatable bonds
5

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
80460-02-2
SMILES
CCC(CC(=O)C1=CC=CC=C1)[N+](=O)[O-]
InChIKey
YLQMBGMZWJYCSW-UHFFFAOYSA-N
InChI
InChI=1S/C11H13NO3/c1-2-10(12(14)15)8-11(13)9-6-4-3-5-7-9/h3-7,10H,2,8H2,1H3

Weigh it out

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Work with 3-Nitrovalerophenone

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-Phenylbutyrophenone1533-20-645 % similar Propiophenone93-55-045 % similar Butyrophenone495-40-943 % similar Dibenzoylmethane120-46-741 % similar 1,4-Diphenyl-1,4-butanedione495-71-641 % similar Valerophenone1009-14-940 % similar 3′-Nitropropiophenone17408-16-140 % similar Hexanophenone942-92-740 % similar

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

Same formula

(-)-N-Acetylphenylalanine10172-89-1 Methyl (2E)-(methoxyimino)(2-methylphenyl)acetate120974-97-2 Benzyl 3-hydroxyazetidine-1-carboxylate128117-22-6 3,4,5-Trimethoxyphenylacetonitrile13338-63-1 Methylone186028-79-5 N-Acetyl-L-phenylalanine2018-61-3 4-Benzyl-2-hydroxy-morpholin-3-one287930-73-8 N-Acetyl-DL-phenylalanine2901-75-9

Elsewhere

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