1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-2,5-dimethyl-1H-pyrrole-3-carbaldehyde

• ChemBase ID: 17666
• Molecular Formular: C16H17NO3
• Molecular Mass: 271.31108
• Monoisotopic Mass: 271.12084341
• SMILES: c1(n2c(c(cc2C)C=O)C)cc2c(cc1)OCCCO2
• Canonical SMILES: O=Cc1cc(n(c1C)c1ccc2c(c1)OCCCO2)C
• InChI: InChI=1S/C16H17NO3/c1-11-8-13(10-18)12(2)17(11)14-4-5-15-16(9-14)20-7-3-6-19-15/h4-5,8-10H,3,6-7H2,1-2H3
• InChIKey: LTOGOQFMGBNPEP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-2,5-dimethyl-1H-pyrrole-3-carbaldehyde
• IUPAC Traditional name: 1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-2,5-dimethylpyrrole-3-carbaldehyde
• Synonyms: 1-(3,4-Dihydro-2H-benzo[b][1,4]dioxepin-7-yl)-2,5-dimethyl-1H-pyrrole-3-carbaldehyde

Database IDs

• MDL Number: MFCD06753254
• PubChem SID: 160980973
• PubChem CID: 3163874

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 1.6352
• LogD (pH = 7.4): 1.6352
• Log P: 1.6352
• Molar Refractivity: 88.5166 cm^3
• Polarizability: 29.878778 Å^3
• Polar Surface Area: 40.46 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false