1,2,3,4-tetrahydronaphthalene-1,2,3,4-tetrone

• ChemBase ID: 53627
• Molecular Formular: C10H4O4
• Molecular Mass: 188.13636
• Monoisotopic Mass: 188.01095861
• SMILES: c1(=O)c(=O)c(=O)c2c(c1=O)cccc2
• Canonical SMILES: O=c1c2ccccc2c(=O)c(=O)c1=O
• InChI: InChI=1S/C10H4O4/c11-7-5-3-1-2-4-6(5)8(12)10(14)9(7)13/h1-4H
• InChIKey: HZVGIXIRNANSHU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1,2,3,4-tetrahydronaphthalene-1,2,3,4-tetrone
• IUPAC Traditional name: naphthalene-1,2,3,4-tetrone
• Synonyms: 1,2,3,4-Naphthalenetetrone

Database IDs

• CAS Number: 30266-58-1
• MDL Number: MFCD00985549
• PubChem SID: 162058390
• PubChem CID: 169137

CALCULATED PROPERTIES

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 1.3855867
• LogD (pH = 7.4): 1.3855867
• Log P: 1.3855867
• Molar Refractivity: 46.7068 cm^3
• Polarizability: 17.290262 Å^3
• Polar Surface Area: 68.28 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false