6,8-dinitro-1,2,3,4-tetrahydroquinoline

• ChemBase ID: 251833
• Molecular Formular: C9H9N3O4
• Molecular Mass: 223.18546
• Monoisotopic Mass: 223.05930578
• SMILES: c1([N+](=O)[O-])cc([N+](=O)[O-])cc2c1NCCC2
• Canonical SMILES: [O-][N+](=O)c1cc(cc2c1NCCC2)[N+](=O)[O-]
• InChI: InChI=1S/C9H9N3O4/c13-11(14)7-4-6-2-1-3-10-9(6)8(5-7)12(15)16/h4-5,10H,1-3H2
• InChIKey: XCLHEQIACBUGJP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 6,8-dinitro-1,2,3,4-tetrahydroquinoline
• IUPAC Traditional name: 6,8-dinitro-1,2,3,4-tetrahydroquinoline
• Synonyms: 6,8-dinitro-1,2,3,4-tetrahydroquinoline

Database IDs

• MDL Number: MFCD07838333
• PubChem SID: 164307743
• PubChem CID: 7064112

CALCULATED PROPERTIES

• Acid pKa: 13.766111
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 2.4604495
• LogD (pH = 7.4): 2.4604492
• Log P: 2.4604495
• Molar Refractivity: 58.8118 cm^3
• Polarizability: 20.06992 Å^3
• Polar Surface Area: 103.67 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 2.546

Product Information

• Purity: 95%