1,1,3,3,6-pentamethyl-7-nitro-2,3-dihydro-1H-inden-5-amine

• ChemBase ID: 77719
• Molecular Formular: C14H20N2O2
• Molecular Mass: 248.3208
• Monoisotopic Mass: 248.15247789
• SMILES: Nc1c(c(c2c(c1)C(C)(C)CC2(C)C)[N+](=O)[O-])C
• Canonical SMILES: [O-][N+](=O)c1c(C)c(N)cc2c1C(C)(C)CC2(C)C
• InChI: InChI=1S/C14H20N2O2/c1-8-10(15)6-9-11(12(8)16(17)18)14(4,5)7-13(9,2)3/h6H,7,15H2,1-5H3
• InChIKey: GNEPLYVYORHREW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1,1,3,3,6-pentamethyl-7-nitro-2,3-dihydro-1H-inden-5-amine
• IUPAC Traditional name: 1,1,3,3,6-pentamethyl-7-nitro-2H-inden-5-amine
• Synonyms: 7-Nitro-1,1,3,3,6-pentamethylindan-5-ylamine; 5-Amino-7-nitro-1,1,3,3,6-pentamethylindane

Database IDs

• CAS Number: 255393-53-4
• PubChem SID: 162042589
• PubChem CID: 226402

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 3.7782586
• LogD (pH = 7.4): 3.7795272
• Log P: 3.7795434
• Molar Refractivity: 74.0529 cm^3
• Polarizability: 27.095648 Å^3
• Polar Surface Area: 71.84 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true