3-methyl-4-oxo-10-oxa-3-azatricyclo[5.2.1.0^{1,5}]dec-8-ene-6-carboxylic acid

• ChemBase ID: 11658
• Molecular Formular: C10H11NO4
• Molecular Mass: 209.19864
• Monoisotopic Mass: 209.06880784
• SMILES: C12C3(OC(C2C(=O)O)C=C3)CN(C1=O)C
• Canonical SMILES: OC(=O)C1C2C=CC3(C1C(=O)N(C3)C)O2
• InChI: InChI=1S/C10H11NO4/c1-11-4-10-3-2-5(15-10)6(9(13)14)7(10)8(11)12/h2-3,5-7H,4H2,1H3,(H,13,14)
• InChIKey: DSGNMFPBRAMEKL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-methyl-4-oxo-10-oxa-3-azatricyclo[5.2.1.0^{1,5}]dec-8-ene-6-carboxylic acid
• IUPAC Traditional name: 3-methyl-4-oxo-10-oxa-3-azatricyclo[5.2.1.0^{1,5}]dec-8-ene-6-carboxylic acid
• Synonyms: 3-Methyl-4-oxo-10-oxa-3-aza-tricyclo[5.2.1.0*1,5*]dec-8-ene-6-carboxylic acid

Database IDs

• CAS Number: 163180-68-5
• MDL Number: MFCD06799416
• PubChem SID: 160974965
• PubChem CID: 2941515

CALCULATED PROPERTIES

• Acid pKa: 3.988301
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -2.3651881
• LogD (pH = 7.4): -4.010213
• Log P: -0.844471
• Molar Refractivity: 49.9515 cm^3
• Polarizability: 19.273182 Å^3
• Polar Surface Area: 66.84 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false