2,4-dinitrosonaphthalene-1,3-diol

• ChemBase ID: 102972
• Molecular Formular: C10H6N2O4
• Molecular Mass: 218.16564
• Monoisotopic Mass: 218.03275668
• SMILES: Oc1c2ccccc2c(N=O)c(O)c1N=O
• Canonical SMILES: O=Nc1c(O)c(N=O)c2c(c1O)cccc2
• InChI: InChI=1S/C10H6N2O4/c13-9-6-4-2-1-3-5(6)7(11-15)10(14)8(9)12-16/h1-4,13-14H
• InChIKey: OCCDIVIHMBZDON-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2,4-dinitrosonaphthalene-1,3-diol
• IUPAC Traditional name: 2,4-dinitrosonaphthalene-1,3-diol
• Synonyms: 2,4-DINITROSO-1,3-NAPHTHALENEDIOL TETRAHYDRATE

Database IDs

• CAS Number: 30436-87-4
• PubChem SID: 162089380
• PubChem CID: 121711

CALCULATED PROPERTIES

• Acid pKa: 5.815791
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 2.3391974
• LogD (pH = 7.4): 0.6473345
• Log P: 2.511008
• Molar Refractivity: 57.6168 cm^3
• Polarizability: 21.109514 Å^3
• Polar Surface Area: 99.32 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 118.3-118.4°C

Safety Information

• Storage Condition: Room Temperature (15-30°C)

DETAILS

MP Biomedicals - 02150123

Tetrahydrate
Red-brown crystals