octahydro-1H-pyrrolo[3,4-c]pyridine-1,3-dione

• ChemBase ID: 282359
• Molecular Formular: C7H10N2O2
• Molecular Mass: 154.1665
• Monoisotopic Mass: 154.07422757
• SMILES: N1C(=O)C2C(C1=O)CCNC2
• Canonical SMILES: O=C1NC(=O)C2C1CNCC2
• InChI: InChI=1S/C7H10N2O2/c10-6-4-1-2-8-3-5(4)7(11)9-6/h4-5,8H,1-3H2,(H,9,10,11)
• InChIKey: NTTSIFKFFVZGMO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: octahydro-1H-pyrrolo[3,4-c]pyridine-1,3-dione
• IUPAC Traditional name: hexahydro-2H-pyrrolo[3,4-c]pyridine-1,3-dione
• Synonyms: octahydro-1H-pyrrolo[3,4-c]pyridine-1,3-dione

Database IDs

• MDL Number: MFCD17977226
• PubChem SID: 180667890
• PubChem CID: 50990315

CALCULATED PROPERTIES

• Acid pKa: 10.182987
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): -4.523357
• LogD (pH = 7.4): -3.5136333
• Log P: -1.7059131
• Molar Refractivity: 37.9056 cm^3
• Polarizability: 15.029649 Å^3
• Polar Surface Area: 58.2 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): -1.564

Product Information

• Purity: 95%