7-(methylamino)-6-nitro-3,4-dihydroquinazolin-4-one

• ChemBase ID: 252072
• Molecular Formular: C9H8N4O3
• Molecular Mass: 220.18482
• Monoisotopic Mass: 220.05964014
• SMILES: c1([N+](=O)[O-])cc2c(nc[nH]c2=O)cc1NC
• Canonical SMILES: CNc1cc2nc[nH]c(=O)c2cc1[N+](=O)[O-]
• InChI: InChI=1S/C9H8N4O3/c1-10-7-3-6-5(2-8(7)13(15)16)9(14)12-4-11-6/h2-4,10H,1H3,(H,11,12,14)
• InChIKey: FBRNTBHJKBEDHG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 7-(methylamino)-6-nitro-3,4-dihydroquinazolin-4-one
• IUPAC Traditional name: 7-(methylamino)-6-nitro-3H-quinazolin-4-one
• Synonyms: 7-(methylamino)-6-nitroquinazolin-4(3H)-one

Database IDs

• MDL Number: MFCD08444210
• PubChem SID: 164307982
• PubChem CID: 13692091

CALCULATED PROPERTIES

• Acid pKa: 10.281824
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): 0.7874661
• LogD (pH = 7.4): 0.7869999
• Log P: 0.78750414
• Molar Refractivity: 60.4179 cm^3
• Polarizability: 19.9647 Å^3
• Polar Surface Area: 99.31 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 0.77

Product Information

• Purity: 95%