1-acetyl-2-(pyridin-3-yl)-2,4-dihydro-1H-3,1-benzoxazin-4-one

• ChemBase ID: 198366
• Molecular Formular: C15H12N2O3
• Molecular Mass: 268.26738
• Monoisotopic Mass: 268.08479225
• SMILES: N1(C(OC(=O)c2c1cccc2)c1cnccc1)C(=O)C
• Canonical SMILES: CC(=O)N1C(OC(=O)c2c1cccc2)c1cccnc1
• InChI: InChI=1S/C15H12N2O3/c1-10(18)17-13-7-3-2-6-12(13)15(19)20-14(17)11-5-4-8-16-9-11/h2-9,14H,1H3
• InChIKey: ONCJMDHCKFQDBF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-acetyl-2-(pyridin-3-yl)-2,4-dihydro-1H-3,1-benzoxazin-4-one
• IUPAC Traditional name: 1-acetyl-2-(pyridin-3-yl)-2H-3,1-benzoxazin-4-one

Database IDs

• PubChem SID: 164254276
• PubChem CID: 3244510

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 1.4958549
• LogD (pH = 7.4): 1.5390662
• Log P: 1.5396531
• Molar Refractivity: 71.2865 cm^3
• Polarizability: 27.598473 Å^3
• Polar Surface Area: 59.5 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds