8-amino-4-ethyl-3,4-dihydro-2H-1,4-benzoxazin-3-one

• ChemBase ID: 77018
• Molecular Formular: C10H12N2O2
• Molecular Mass: 192.21448
• Monoisotopic Mass: 192.08987763
• SMILES: N1(c2cccc(c2OCC1=O)N)CC
• Canonical SMILES: CCN1C(=O)COc2c1cccc2N
• InChI: InChI=1S/C10H12N2O2/c1-2-12-8-5-3-4-7(11)10(8)14-6-9(12)13/h3-5H,2,6,11H2,1H3
• InChIKey: FVHHBMSGTYAHSA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 8-amino-4-ethyl-3,4-dihydro-2H-1,4-benzoxazin-3-one
• IUPAC Traditional name: 8-amino-4-ethyl-2H-1,4-benzoxazin-3-one
• Synonyms: 8-Amino-4-ethyl-2H-1,4-benzoxazin-3(4H)-one

Database IDs

• MDL Number: MFCD09998376
• PubChem SID: 162041917
• PubChem CID: 26370314

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 0.1358098
• LogD (pH = 7.4): 0.14642496
• Log P: 0.14656201
• Molar Refractivity: 53.39 cm^3
• Polarizability: 19.991383 Å^3
• Polar Surface Area: 55.56 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: Irritant