5,5-dimethyl-2H,3H,5H,6H-pyrrolo[2,1-a]isoquinoline-2,3-dione

• ChemBase ID: 184211
• Molecular Formular: C14H13NO2
• Molecular Mass: 227.25852
• Monoisotopic Mass: 227.09462866
• SMILES: N12C(=CC(=O)C1=O)c1c(CC2(C)C)cccc1
• Canonical SMILES: O=C1C=C2N(C1=O)C(C)(C)Cc1c2cccc1
• InChI: InChI=1S/C14H13NO2/c1-14(2)8-9-5-3-4-6-10(9)11-7-12(16)13(17)15(11)14/h3-7H,8H2,1-2H3
• InChIKey: OLXYPWURGPMTCH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5,5-dimethyl-2H,3H,5H,6H-pyrrolo[2,1-a]isoquinoline-2,3-dione
• IUPAC Traditional name: 5,5-dimethyl-6H-pyrrolo[2,1-a]isoquinoline-2,3-dione

Database IDs

• PubChem SID: 164240121
• PubChem CID: 2853622

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 2.0374868
• LogD (pH = 7.4): 2.0374868
• Log P: 2.0374868
• Molar Refractivity: 66.0191 cm^3
• Polarizability: 24.705984 Å^3
• Polar Surface Area: 37.38 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds