2-{1,3-dioxo-1H,2H,3H-pyrrolo[3,4-c]pyridin-2-yl}acetic acid

• ChemBase ID: 59929
• Molecular Formular: C9H6N2O4
• Molecular Mass: 206.15494
• Monoisotopic Mass: 206.03275668
• SMILES: N1(C(=O)c2c(C1=O)ccnc2)CC(=O)O
• Canonical SMILES: OC(=O)CN1C(=O)c2c(C1=O)cncc2
• InChI: InChI=1S/C9H6N2O4/c12-7(13)4-11-8(14)5-1-2-10-3-6(5)9(11)15/h1-3H,4H2,(H,12,13)
• InChIKey: DPYUWQXDKQQQRE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-{1,3-dioxo-1H,2H,3H-pyrrolo[3,4-c]pyridin-2-yl}acetic acid
• IUPAC Traditional name: {1,3-dioxopyrrolo[3,4-c]pyridin-2-yl}acetic acid
• Synonyms: (1,3-Dioxo-1,3-dihydro-2H-pyrrolo[3,4-c]pyridin-2-yl)acetic acid; 2-(1,3-dioxo-1H-pyrrolo[3,4-c]pyridin-2(3H)-yl)acetic acid

Database IDs

• MDL Number: MFCD03452532
• PubChem SID: 162064692
• PubChem CID: 4076920

CALCULATED PROPERTIES

• Acid pKa: 2.782748
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): -3.6339214
• LogD (pH = 7.4): -4.329507
• Log P: -1.1890122
• Molar Refractivity: 48.1392 cm^3
• Polarizability: 17.651827 Å^3
• Polar Surface Area: 87.57 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false