2,2-dimethyl-6-nitro-3,4-dihydro-2H-1-benzopyran-4-one

• ChemBase ID: 801011
• Molecular Formular: C11H11NO4
• Molecular Mass: 221.20934
• Monoisotopic Mass: 221.06880784
• SMILES: C1C(Oc2ccc(cc2C1=O)[N+](=O)[O-])(C)C
• Canonical SMILES: O=C1CC(C)(C)Oc2c1cc(cc2)[N+](=O)[O-]
• InChI: InChI=1S/C11H11NO4/c1-11(2)6-9(13)8-5-7(12(14)15)3-4-10(8)16-11/h3-5H,6H2,1-2H3
• InChIKey: SKWGQIKSBYQUAP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2,2-dimethyl-6-nitro-3,4-dihydro-2H-1-benzopyran-4-one
• IUPAC Traditional name: 2,2-dimethyl-6-nitro-3H-1-benzopyran-4-one
• Synonyms: 2,2-Dimethyl-6-nitro-chroman-4-one

Database IDs

• CAS Number: 111478-49-0

CALCULATED PROPERTIES

• Acid pKa: 14.468794
• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 1.9486997
• LogD (pH = 7.4): 1.9486997
• Log P: 1.9486997
• Molar Refractivity: 56.4418 cm^3
• Polarizability: 21.458063 Å^3
• Polar Surface Area: 69.44 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 97%