5-nitro-2,3-dihydro-1H-indene

• ChemBase ID: 75325
• Molecular Formular: C9H9NO2
• Molecular Mass: 163.17326
• Monoisotopic Mass: 163.06332853
• SMILES: [N+](=O)(c1ccc2c(c1)CCC2)[O-]
• Canonical SMILES: [O-][N+](=O)c1ccc2c(c1)CCC2
• InChI: InChI=1S/C9H9NO2/c11-10(12)9-5-4-7-2-1-3-8(7)6-9/h4-6H,1-3H2
• InChIKey: DLURUQQMVLOLCP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-nitro-2,3-dihydro-1H-indene
• IUPAC Traditional name: 5-nitro-2,3-dihydro-1H-indene
• Synonyms: 2,3-Dihydro-5-nitro-1H-indene; 5-Nitroindane

Database IDs

• CAS Number: 7436-07-9
• MDL Number: MFCD00003801
• PubChem SID: 162040243
• PubChem CID: 81940

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 2.9209156
• LogD (pH = 7.4): 2.9209156
• Log P: 2.9209156
• Molar Refractivity: 46.2639 cm^3
• Polarizability: 16.83343 Å^3
• Polar Surface Area: 45.82 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: Irritant