6-nitroso-2H-chromen-2-one

• ChemBase ID: 133461
• Molecular Formular: C9H5NO3
• Molecular Mass: 175.1409
• Monoisotopic Mass: 175.02694303
• SMILES: c1cc(=O)oc2c1cc(cc2)N=O
• Canonical SMILES: O=Nc1ccc2c(c1)ccc(=O)o2
• InChI: InChI=1S/C9H5NO3/c11-9-4-1-6-5-7(10-12)2-3-8(6)13-9/h1-5H
• InChIKey: HXTDAUGEZTYMGP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 6-nitroso-2H-chromen-2-one
• IUPAC Traditional name: 6-nitrosochromen-2-one
• Synonyms: 6-Nitroso-1,2-benzopyrone

Database IDs

• CAS Number: 130506-22-8
• MDL Number: MFCD00214343
• PubChem SID: 24278595; 162227738
• PubChem CID: 1871

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 1.861056
• LogD (pH = 7.4): 1.8610675
• Log P: 1.8610677
• Molar Refractivity: 47.122 cm^3
• Polarizability: 16.746016 Å^3
• Polar Surface Area: 55.73 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• German water hazard class: 3
• Storage Temperature: -20°C

DETAILS

Sigma Aldrich - N8403

Application
Binds to the DNA-recognizing domain of ADP-ribosyltransferase and preferentially destabilizes one of the two zinc finger polypeptide complexes. The affected enzyme loses almost all activity, but still binds to DNA.
Binds to the DNA-recognizing domain of ADP-ribosyltransferase and preferentially destabilizes one of the two zinc finger polypeptide complexes. The affected enzyme loses almost all activity, but still binds to DNA.1>