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

• ChemBase ID: 76956
• Molecular Formular: C11H14N2O2
• Molecular Mass: 206.24106
• Monoisotopic Mass: 206.1055277
• SMILES: N1(c2ccc(cc2OC(C1=O)C)N)CC
• Canonical SMILES: CCN1C(=O)C(C)Oc2c1ccc(c2)N
• InChI: InChI=1S/C11H14N2O2/c1-3-13-9-5-4-8(12)6-10(9)15-7(2)11(13)14/h4-7H,3,12H2,1-2H3
• InChIKey: WQJBNNGRJBQCLC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 7-amino-4-ethyl-2-methyl-3,4-dihydro-2H-1,4-benzoxazin-3-one
• IUPAC Traditional name: 7-amino-4-ethyl-2-methyl-2H-1,4-benzoxazin-3-one
• Synonyms: 7-Amino-4-ethyl-2-methyl-2H-1,4-benzoxazin-3(4H)-one

Database IDs

• MDL Number: MFCD09907442
• PubChem SID: 162041855
• PubChem CID: 22693620

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 0.7106678
• LogD (pH = 7.4): 0.7152673
• Log P: 0.71532625
• Molar Refractivity: 57.8839 cm^3
• Polarizability: 21.825695 Å^3
• Polar Surface Area: 55.56 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: Irritant