4-(morpholin-4-yl)-3-nitro-2H-chromen-2-one

• ChemBase ID: 252925
• Molecular Formular: C13H12N2O5
• Molecular Mass: 276.24478
• Monoisotopic Mass: 276.07462149
• SMILES: c1(c(c2c(oc1=O)cccc2)N1CCOCC1)[N+](=O)[O-]
• Canonical SMILES: [O-][N+](=O)c1c(=O)oc2c(c1N1CCOCC1)cccc2
• InChI: InChI=1S/C13H12N2O5/c16-13-12(15(17)18)11(14-5-7-19-8-6-14)9-3-1-2-4-10(9)20-13/h1-4H,5-8H2
• InChIKey: PYOMMFZCTIFHMA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-(morpholin-4-yl)-3-nitro-2H-chromen-2-one
• IUPAC Traditional name: 4-(morpholin-4-yl)-3-nitrochromen-2-one
• Synonyms: 4-morpholin-4-yl-3-nitro-2H-chromen-2-one

Database IDs

• MDL Number: MFCD00420263
• PubChem SID: 164308835
• PubChem CID: 39688

CALCULATED PROPERTIES

• H Acceptors: 5
• H Donor: 0
• LogD (pH = 5.5): 0.750743
• LogD (pH = 7.4): 0.75074786
• Log P: 0.7507479
• Molar Refractivity: 70.5359 cm^3
• Polarizability: 26.171963 Å^3
• Polar Surface Area: 84.59 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 1.694

Product Information

• Purity: 95%