7-nitro-1,2-dihydroisoquinolin-1-one

• ChemBase ID: 290334
• Molecular Formular: C9H6N2O3
• Molecular Mass: 190.15554
• Monoisotopic Mass: 190.03784206
• SMILES: [O-][N+](=O)c1cc2c(cc[nH]c2=O)cc1
• Canonical SMILES: [O-][N+](=O)c1ccc2c(c1)c(=O)[nH]cc2
• InChI: InChI=1S/C9H6N2O3/c12-9-8-5-7(11(13)14)2-1-6(8)3-4-10-9/h1-5H,(H,10,12)
• InChIKey: YJZDQXBQGAXXGP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 7-nitro-1,2-dihydroisoquinolin-1-one
• IUPAC Traditional name: 7-nitro-2H-isoquinolin-1-one
• Synonyms: 7-Nitroisoquinolin-1(2H)-one

Database IDs

• CAS Number: 20141-83-7
• MDL Number: MFCD15526743
• PubChem SID: 180675865
• PubChem CID: 11019638

CALCULATED PROPERTIES

• Acid pKa: 12.621365
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 1.2642139
• LogD (pH = 7.4): 1.2642117
• Log P: 1.2642139
• Molar Refractivity: 49.7563 cm^3
• Polarizability: 17.871563 Å^3
• Polar Surface Area: 72.24 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 95+%; 98%