4-amino-3-nitro-2H-chromen-2-one

• ChemBase ID: 252944
• Molecular Formular: C9H6N2O4
• Molecular Mass: 206.15494
• Monoisotopic Mass: 206.03275668
• SMILES: c1(c(c2c(oc1=O)cccc2)N)[N+](=O)[O-]
• Canonical SMILES: [O-][N+](=O)c1c(=O)oc2c(c1N)cccc2
• InChI: InChI=1S/C9H6N2O4/c10-7-5-3-1-2-4-6(5)15-9(12)8(7)11(13)14/h1-4H,10H2
• InChIKey: FXAVOHDJSAUTTG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-amino-3-nitro-2H-chromen-2-one
• IUPAC Traditional name: 4-amino-3-nitrochromen-2-one
• Synonyms: 4-amino-3-nitro-2H-chromen-2-one

Database IDs

• MDL Number: MFCD00126356
• PubChem SID: 164308854
• PubChem CID: 38044

CALCULATED PROPERTIES

• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 0.15362003
• LogD (pH = 7.4): 0.15362005
• Log P: 0.15362005
• Molar Refractivity: 51.3921 cm^3
• Polarizability: 18.842106 Å^3
• Polar Surface Area: 98.14 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 259 - 261°C
• Hydrophobicity(logP): 1.647

Product Information

• Purity: 95%