5-nitro-2,3-dihydro-1H-inden-2-amine

• ChemBase ID: 799717
• Molecular Formular: C9H10N2O2
• Molecular Mass: 178.1879
• Monoisotopic Mass: 178.07422757
• SMILES: NC1Cc2c(C1)cc(cc2)[N+](=O)[O-]
• Canonical SMILES: NC1Cc2c(C1)cc(cc2)[N+](=O)[O-]
• InChI: InChI=1S/C9H10N2O2/c10-8-3-6-1-2-9(11(12)13)5-7(6)4-8/h1-2,5,8H,3-4,10H2
• InChIKey: MDRSLNMEVGJERF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-nitro-2,3-dihydro-1H-inden-2-amine
• IUPAC Traditional name: 5-nitro-2,3-dihydro-1H-inden-2-amine
• Synonyms: 5-Nitro-indan-2-ylamine

Database IDs

• CAS Number: 212845-77-7

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -1.5826874
• LogD (pH = 7.4): -0.8794821
• Log P: 1.4273152
• Molar Refractivity: 48.5867 cm^3
• Polarizability: 18.360918 Å^3
• Polar Surface Area: 69.16 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true