6,7,8,9-tetrahydrospiro[-benzo[7]annulene-5,4'-imidazolidine]-2',5'-dione

• ChemBase ID: 251404
• Molecular Formular: C13H14N2O2
• Molecular Mass: 230.26246
• Monoisotopic Mass: 230.1055277
• SMILES: N1C(=O)C2(NC1=O)c1c(cccc1)CCCC2
• Canonical SMILES: O=C1NC(=O)C2(N1)CCCCc1c2cccc1
• InChI: InChI=1S/C13H14N2O2/c16-11-13(15-12(17)14-11)8-4-3-6-9-5-1-2-7-10(9)13/h1-2,5,7H,3-4,6,8H2,(H2,14,15,16,17)
• InChIKey: BCSYSQVTCKMBMK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 6,7,8,9-tetrahydrospiro[-benzo[7]annulene-5,4'-imidazolidine]-2',5'-dione
• IUPAC Traditional name: 6,7,8,9-tetrahydrospiro[-benzo[7]annulene-5,4'-imidazolidine]-2',5'-dione
• Synonyms: 6,7,8,9-tetrahydro-2'H,5'H-spiro[benzo[7]annulene-5,4'-imidazolidine]-2',5'-dione

Database IDs

• CAS Number: 109402-17-7
• MDL Number: MFCD07838403
• PubChem SID: 164307314
• PubChem CID: 13953724

CALCULATED PROPERTIES

• Acid pKa: 9.825564
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): 1.9357411
• LogD (pH = 7.4): 1.9341528
• Log P: 1.9357613
• Molar Refractivity: 62.4813 cm^3
• Polarizability: 24.10585 Å^3
• Polar Surface Area: 58.2 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 2.029

Product Information

• Purity: 95%