4-nitro-2,3-dihydro-1H-indole

• ChemBase ID: 276796
• Molecular Formular: C8H8N2O2
• Molecular Mass: 164.16132
• Monoisotopic Mass: 164.05857751
• SMILES: [N+](=O)(c1c2c(NCC2)ccc1)[O-]
• Canonical SMILES: [O-][N+](=O)c1cccc2c1CCN2
• InChI: InChI=1S/C8H8N2O2/c11-10(12)8-3-1-2-7-6(8)4-5-9-7/h1-3,9H,4-5H2
• InChIKey: VTQFDUKXUFJCAO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-nitro-2,3-dihydro-1H-indole
• IUPAC Traditional name: 4-nitro-2,3-dihydro-1H-indole
• Synonyms: 4-nitro-2,3-dihydro-1H-indole; 4-Nitroindoline

Database IDs

• CAS Number: 84807-26-1
• MDL Number: MFCD07371624
• PubChem SID: 164332706
• PubChem CID: 13236632

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 1.4244537
• LogD (pH = 7.4): 1.4258784
• Log P: 1.4258966
• Molar Refractivity: 45.8819 cm^3
• Polarizability: 16.233307 Å^3
• Polar Surface Area: 55.17 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 111 - 113°C
• Hydrophobicity(logP): 2.167

Product Information

• Purity: 95%; 95+%