2-nitro-9H-xanthen-9-one

• ChemBase ID: 254288
• Molecular Formular: C13H7NO4
• Molecular Mass: 241.19898
• Monoisotopic Mass: 241.03750771
• SMILES: c12c(=O)c3c(oc1ccc([N+](=O)[O-])c2)cccc3
• Canonical SMILES: [O-][N+](=O)c1ccc2c(c1)c(=O)c1c(o2)cccc1
• InChI: InChI=1S/C13H7NO4/c15-13-9-3-1-2-4-11(9)18-12-6-5-8(14(16)17)7-10(12)13/h1-7H
• InChIKey: NDCNIDLJNJJHRA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-nitro-9H-xanthen-9-one
• IUPAC Traditional name: 2-nitroxanthen-9-one
• Synonyms: 2-nitro-9H-xanthen-9-one

Database IDs

• MDL Number: MFCD00691592
• PubChem SID: 164310198
• PubChem CID: 4109869

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 2.8996243
• LogD (pH = 7.4): 2.8996243
• Log P: 2.8996243
• Molar Refractivity: 64.141 cm^3
• Polarizability: 23.86512 Å^3
• Polar Surface Area: 72.12 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 203 - 205°C
• Hydrophobicity(logP): 2.719

Product Information

• Purity: 95%