chempirical

3'-Nitrobutyrophenone

C10H11NO3CAS 50766-86-4193.20 g/mol

Open in Covalent MOL file
ON+OO−
KetoneNitro

Properties

Molecular formula
C10H11NO3
Molar mass
193.20 g/mol
Exact mass
193.0739 Da
logP
2.58Crippen estimate
Polar surface area
60.2 Ų
H-bond donors / acceptors
0 / 3
Rotatable bonds
4

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
50766-86-4
SMILES
CCCC(=O)C1=CC(=CC=C1)[N+](=O)[O-]
InChIKey
HJLRYDBRORTQIU-UHFFFAOYSA-N
InChI
InChI=1S/C10H11NO3/c1-2-4-10(12)8-5-3-6-9(7-8)11(13)14/h3,5-7H,2,4H2,1H3

Weigh it out

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

Names and synonyms

1 names
  • 3-Nitrobutyrophenone

Work with 3'-Nitrobutyrophenone

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

1-(3-Nitrophenyl)-1-propanone17408-16-174 % similar 3-Nitrophenacyl bromide2227-64-766 % similar Ethyl 3-nitro-β-oxobenzenepropanoate52119-38-762 % similar 3-Nitrophenacylamine hydrochloride36765-84-161 % similar 3,3′-Dinitrobenzophenone21222-05-959 % similar 3′-Nitroacetophenone121-89-159 % similar Ethyl m-nitrobenzoate618-98-458 % similar 3-Nitrobenzoyl bromide13277-62-856 % similar

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

Same formula

N-Benzoyl-DL-alanine1205-02-3 Methyl 4-((hydroxyimino)methyl)-2-methylbenzoate1261169-50-9 (3S)-7-Hydroxy-1,2,3,4-tetrahydroisoquinoline-3-carboxylic acid128502-56-7 N-Formyl-L-phenylalanine13200-85-6 Ethyl oxanilate1457-85-8 (3R)-7-Hydroxy-1,2,3,4-tetrahydroisoquinoline-3-carboxylic acid152286-30-1 N-Acetyl-DL-phenylglycine15962-46-6 Actarit18699-02-0

Elsewhere

PubChem CAS Common Chemistry NIST WebBook