2-[(6-chloro-2,4-dihydro-1,3-benzodioxin-8-yl)methoxy]-5-nitrobenzaldehyde

• ChemBase ID: 78921
• Molecular Formular: C16H12ClNO6
• Molecular Mass: 349.72258
• Monoisotopic Mass: 349.03531479
• SMILES: [N+](=O)(c1ccc(c(c1)C=O)OCc1cc(cc2c1OCOC2)Cl)[O-]
• Canonical SMILES: O=Cc1cc(ccc1OCc1cc(Cl)cc2c1OCOC2)[N+](=O)[O-]
• InChI: InChI=1S/C16H12ClNO6/c17-13-3-11-7-22-9-24-16(11)12(4-13)8-23-15-2-1-14(18(20)21)5-10(15)6-19/h1-6H,7-9H2
• InChIKey: ZTYMPPYITZUTDB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[(6-chloro-2,4-dihydro-1,3-benzodioxin-8-yl)methoxy]-5-nitrobenzaldehyde
• IUPAC Traditional name: 2-[(6-chloro-2,4-dihydro-1,3-benzodioxin-8-yl)methoxy]-5-nitrobenzaldehyde
• Synonyms: 2-[(6-chloro-4H-1,3-benzodioxin-8-yl)methoxy]-5-nitrobenzaldehyde

Database IDs

• MDL Number: MFCD00117040
• PubChem SID: 162043684
• PubChem CID: 2774434

CALCULATED PROPERTIES

• H Acceptors: 6
• H Donor: 0
• LogD (pH = 5.5): 3.4532604
• LogD (pH = 7.4): 3.4532604
• Log P: 3.4532604
• Molar Refractivity: 86.7181 cm^3
• Polarizability: 32.51433 Å^3
• Polar Surface Area: 90.58 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true