methyl 7-chloro-2-methyl-3-oxo-3,4-dihydro-2H-1,4-benzoxazine-2-carboxylate

• ChemBase ID: 84612
• Molecular Formular: C11H10ClNO4
• Molecular Mass: 255.6544
• Monoisotopic Mass: 255.02983549
• SMILES: O1C(C(=O)Nc2ccc(cc12)Cl)(C(=O)OC)C
• Canonical SMILES: COC(=O)C1(C)Oc2cc(Cl)ccc2NC1=O
• InChI: InChI=1S/C11H10ClNO4/c1-11(10(15)16-2)9(14)13-7-4-3-6(12)5-8(7)17-11/h3-5H,1-2H3,(H,13,14)
• InChIKey: LIVPHSCZENWVSS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl 7-chloro-2-methyl-3-oxo-3,4-dihydro-2H-1,4-benzoxazine-2-carboxylate
• IUPAC Traditional name: methyl 7-chloro-2-methyl-3-oxo-4H-1,4-benzoxazine-2-carboxylate
• Synonyms: methyl 7-chloro-2-methyl-3-oxo-3,4-dihydro-2H-1,4-benzoxazine-2-carboxylate

Database IDs

• CAS Number: 175205-00-2
• MDL Number: MFCD00276967
• PubChem SID: 162071728
• PubChem CID: 2782280

CALCULATED PROPERTIES

• Acid pKa: 11.175784
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 1.9316357
• LogD (pH = 7.4): 1.9315674
• Log P: 1.9316366
• Molar Refractivity: 61.0924 cm^3
• Polarizability: 23.449629 Å^3
• Polar Surface Area: 64.63 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true