chempirical

5-Nitro-2-indanone

C9H7NO3CAS 116530-60-0177.16 g/mol

Open in Covalent MOL file
ON+OO−
KetoneNitro

Properties

Molecular formula
C9H7NO3
Molar mass
177.16 g/mol
Exact mass
177.0426 Da
logP
1.26Crippen estimate
Polar surface area
60.2 Ų
H-bond donors / acceptors
0 / 3
Rotatable bonds
1

Identifiers

CAS number
116530-60-0
SMILES
C1C(=O)CC2=C1C=CC(=C2)[N+](=O)[O-]
InChIKey
VSEBFWRYDORZJI-UHFFFAOYSA-N
InChI
InChI=1S/C9H7NO3/c11-9-4-6-1-2-8(10(12)13)3-7(6)5-9/h1-3H,4-5H2

Weigh it out

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

Work with 5-Nitro-2-indanone

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

2,7-Dinitrofluorene5405-53-854 % similar 2,4-Dinitrophenylacetic acid643-43-654 % similar 6-Nitro-isoindolin-1-one110568-64-451 % similar 6-Nitrophthalide610-93-551 % similar 7-Nitro-1-tetralone40353-34-250 % similar 1,2,3,4-Tetrahydro-7-nitroisoquinoline42923-79-550 % similar 2,4-Dinitrobenzyl chloride610-57-149 % similar 6-Nitroindoline19727-83-448 % 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 N-(Hydroxymethyl)phthalimide118-29-6 2-Nitrocinnamaldehyde1466-88-2 4-Nitrocinnamaldehyde1734-79-8 5-Hydroxyindole-2-carboxylic acid21598-06-1 6-Nitroindanone24623-24-3

Elsewhere

PubChem CAS Common Chemistry NIST WebBook