5-nitro-1H-indene

• ChemBase ID: 87224
• Molecular Formular: C9H7NO2
• Molecular Mass: 161.15738
• Monoisotopic Mass: 161.04767847
• SMILES: [N+](=O)(c1ccc2c(c1)C=CC2)[O-]
• Canonical SMILES: [O-][N+](=O)c1ccc2c(c1)C=CC2
• InChI: InChI=1S/C9H7NO2/c11-10(12)9-5-4-7-2-1-3-8(7)6-9/h1,3-6H,2H2
• InChIKey: OHNKSVVCUPOUDJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-nitro-1H-indene
• IUPAC Traditional name: 5-nitro-1H-indene
• Synonyms: 5-Nitro-1H-indene

Database IDs

• CAS Number: 41734-55-8
• MDL Number: MFCD07783013
• PubChem SID: 162074340
• PubChem CID: 93232

CALCULATED PROPERTIES

• Acid pKa: 17.883526
• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 2.6416938
• LogD (pH = 7.4): 2.6416938
• Log P: 2.6416938
• Molar Refractivity: 47.3805 cm^3
• Polarizability: 16.808796 Å^3
• Polar Surface Area: 45.82 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: Irritant