1-(prop-2-en-1-yl)-1H,2H,4H-pyrido[2,3-d][1,3]oxazine-2,4-dione

• ChemBase ID: 53323
• Molecular Formular: C10H8N2O3
• Molecular Mass: 204.18212
• Monoisotopic Mass: 204.05349213
• SMILES: c1cnc2c(c1)c(=O)oc(=O)n2CC=C
• Canonical SMILES: C=CCn1c(=O)oc(=O)c2c1nccc2
• InChI: InChI=1S/C10H8N2O3/c1-2-6-12-8-7(4-3-5-11-8)9(13)15-10(12)14/h2-5H,1,6H2
• InChIKey: XNSVQPAEYHFRMN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(prop-2-en-1-yl)-1H,2H,4H-pyrido[2,3-d][1,3]oxazine-2,4-dione
• IUPAC Traditional name: 1-(prop-2-en-1-yl)pyrido[2,3-d][1,3]oxazine-2,4-dione
• Synonyms: 1-Allyl-1H-pyrido[2,3-d][1,3]oxazine-2,4-dione

Database IDs

• CAS Number: 97484-75-8
• MDL Number: MFCD17011895
• PubChem SID: 162058086
• PubChem CID: 13425106

CALCULATED PROPERTIES

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 1.448205
• LogD (pH = 7.4): 1.4482092
• Log P: 1.4482092
• Molar Refractivity: 52.2615 cm^3
• Polarizability: 19.662262 Å^3
• Polar Surface Area: 59.5 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: 95%