3,8-dioxo-2,3,5,6,7,8-hexahydroisoquinoline-4-carboxamide

• ChemBase ID: 42446
• Molecular Formular: C10H10N2O3
• Molecular Mass: 206.198
• Monoisotopic Mass: 206.06914219
• SMILES: c1(c2c(c[nH]c1=O)C(=O)CCC2)C(=O)N
• Canonical SMILES: NC(=O)c1c(=O)[nH]cc2c1CCCC2=O
• InChI: InChI=1S/C10H10N2O3/c11-9(14)8-5-2-1-3-7(13)6(5)4-12-10(8)15/h4H,1-3H2,(H2,11,14)(H,12,15)
• InChIKey: GZVWSWSRRHLJRC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3,8-dioxo-2,3,5,6,7,8-hexahydroisoquinoline-4-carboxamide
• IUPAC Traditional name: 3,8-dioxo-2,5,6,7-tetrahydroisoquinoline-4-carboxamide
• Synonyms: 3,8-Dioxo-2,3,5,6,7,8-hexahydro-4-isoquinolinecarboxamide

Database IDs

• MDL Number: MFCD03425819
• PubChem SID: 162047209
• PubChem CID: 2764421

CALCULATED PROPERTIES

• Acid pKa: 10.318043
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): -0.9579945
• LogD (pH = 7.4): -0.9584514
• Log P: -0.957987
• Molar Refractivity: 52.5988 cm^3
• Polarizability: 19.773602 Å^3
• Polar Surface Area: 89.26 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 315 - 317 °C; 315-317°C

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: >95%