4-methoxy-6-methyl-5-(nitromethyl)-2H,5H,6H,7H,8H-[1,3]dioxolo[4,5-g]isoquinoline

• ChemBase ID: 198706
• Molecular Formular: C13H16N2O5
• Molecular Mass: 280.27654
• Monoisotopic Mass: 280.10592162
• SMILES: c12C(C[N+](=O)[O-])N(CCc2cc2c(c1OC)OCO2)C
• Canonical SMILES: COc1c2c(CCN(C2C[N+](=O)[O-])C)cc2c1OCO2
• InChI: InChI=1S/C13H16N2O5/c1-14-4-3-8-5-10-12(20-7-19-10)13(18-2)11(8)9(14)6-15(16)17/h5,9H,3-4,6-7H2,1-2H3
• InChIKey: SFTLDAVMHMOGKU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-methoxy-6-methyl-5-(nitromethyl)-2H,5H,6H,7H,8H-[1,3]dioxolo[4,5-g]isoquinoline
• IUPAC Traditional name: 4-methoxy-6-methyl-5-(nitromethyl)-2H,5H,7H,8H-[1,3]dioxolo[4,5-g]isoquinoline

Database IDs

• PubChem SID: 164254616
• PubChem CID: 3797326

CALCULATED PROPERTIES

• Acid pKa: 6.2868347
• H Acceptors: 6
• H Donor: 0
• LogD (pH = 5.5): 0.45865494
• LogD (pH = 7.4): 1.0083445
• Log P: 1.1167579
• Molar Refractivity: 70.4292 cm^3
• Polarizability: 27.229832 Å^3
• Polar Surface Area: 76.75 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds