7-nitro-2H-chromen-2-one

• ChemBase ID: 175154
• Molecular Formular: C9H5NO4
• Molecular Mass: 191.1403
• Monoisotopic Mass: 191.02185765
• SMILES: c1c(cc2c(c1)ccc(=O)o2)[N+](=O)[O-]
• Canonical SMILES: O=c1ccc2c(o1)cc(cc2)[N+](=O)[O-]
• InChI: InChI=1S/C9H5NO4/c11-9-4-2-6-1-3-7(10(12)13)5-8(6)14-9/h1-5H
• InChIKey: XSECDQPYFOEVPU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 7-nitro-2H-chromen-2-one
• IUPAC Traditional name: 7-nitrochromen-2-one
• Synonyms: 7-Nitro-chromen-2-one; 7-Nitro-coumarin; 7-Nitrocoumarin

Database IDs

• CAS Number: 19063-58-2
• PubChem SID: 164231064
• PubChem CID: 640605

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 1.7233438
• LogD (pH = 7.4): 1.7233438
• Log P: 1.7233438
• Molar Refractivity: 48.8733 cm^3
• Polarizability: 17.64094 Å^3
• Polar Surface Area: 72.12 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Solubility: Dimethyl Sulfoxide; Methanol,
• Apperance: Brownish-Yellow Solid
• Melting Point: 198-200°C

Safety Information

• Storage Condition: Refrigerator

DETAILS

Toronto Research Chemicals - N495840

Coumarin derivatives were made for trial as bacteriostats.