3-amino-1-oxo-1H,5H,10H,10aH-pyrrolo[1,2-b]isoquinoline-2-carboxamide

• ChemBase ID: 280229
• Molecular Formular: C13H13N3O2
• Molecular Mass: 243.26122
• Monoisotopic Mass: 243.10077667
• SMILES: N12C(=C(C(=O)C1Cc1c(C2)cccc1)C(=O)N)N
• Canonical SMILES: NC(=O)C1=C(N)N2C(C1=O)Cc1c(C2)cccc1
• InChI: InChI=1S/C13H13N3O2/c14-12-10(13(15)18)11(17)9-5-7-3-1-2-4-8(7)6-16(9)12/h1-4,9H,5-6,14H2,(H2,15,18)
• InChIKey: JWNLRNOHJHEUSK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-amino-1-oxo-1H,5H,10H,10aH-pyrrolo[1,2-b]isoquinoline-2-carboxamide
• IUPAC Traditional name: 3-amino-1-oxo-5H,10H,10aH-pyrrolo[1,2-b]isoquinoline-2-carboxamide
• Synonyms: 3-amino-1-oxo-1,5,10,10a-tetrahydropyrrolo[1,2-b]isoquinoline-2-carboxamide

Database IDs

• MDL Number: MFCD09702240
• PubChem SID: 180665760
• PubChem CID: 16228879

CALCULATED PROPERTIES

• Acid pKa: 5.075466
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -0.017422583
• LogD (pH = 7.4): -1.7186332
• Log P: 0.4537119
• Molar Refractivity: 76.4879 cm^3
• Polarizability: 25.083706 Å^3
• Polar Surface Area: 89.42 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 0.216

Product Information

• Purity: 95%