3,5-dihydro-1H-2,4-benzodioxepin-7-ylhydrazine

• ChemBase ID: 306670
• Molecular Formular: C9H12N2O2
• Molecular Mass: 180.20378
• Monoisotopic Mass: 180.08987763
• SMILES: c12c(ccc(c1)NN)COCOC2
• Canonical SMILES: NNc1ccc2c(c1)COCOC2
• InChI: InChI=1S/C9H12N2O2/c10-11-9-2-1-7-4-12-6-13-5-8(7)3-9/h1-3,11H,4-6,10H2
• InChIKey: MTNORRSRIJVURC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3,5-dihydro-1H-2,4-benzodioxepin-7-ylhydrazine
• IUPAC Traditional name: 3,5-dihydro-1H-2,4-benzodioxepin-7-ylhydrazine
• Synonyms: 1,5-dihydro-2,4-benzodioxepin-7-ylhydrazine

Database IDs

• CAS Number: 915921-13-0
• MDL Number: MFCD08059742

CALCULATED PROPERTIES

• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 0.85113955
• LogD (pH = 7.4): 1.0517532
• Log P: 1.055018
• Molar Refractivity: 51.7394 cm^3
• Polarizability: 19.064636 Å^3
• Polar Surface Area: 56.51 Å^2