5-methoxy-4-(2-methylbutoxy)-2-nitrobenzaldehyde

• ChemBase ID: 248740
• Molecular Formular: C13H17NO5
• Molecular Mass: 267.27778
• Monoisotopic Mass: 267.11067265
• SMILES: [N+](=O)(c1cc(c(cc1C=O)OC)OCC(CC)C)[O-]
• Canonical SMILES: [O-][N+](=O)c1cc(OCC(CC)C)c(cc1C=O)OC
• InChI: InChI=1S/C13H17NO5/c1-4-9(2)8-19-13-6-11(14(16)17)10(7-15)5-12(13)18-3/h5-7,9H,4,8H2,1-3H3
• InChIKey: OIFLLIWFCBKKSN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-methoxy-4-(2-methylbutoxy)-2-nitrobenzaldehyde
• IUPAC Traditional name: 5-methoxy-4-(2-methylbutoxy)-2-nitrobenzaldehyde
• Synonyms: 5-methoxy-4-(2-methylbutoxy)-2-nitrobenzaldehyde

Database IDs

• MDL Number: MFCD17439984
• PubChem SID: 164304650
• PubChem CID: 62103649

CALCULATED PROPERTIES

• H Acceptors: 5
• H Donor: 0
• LogD (pH = 5.5): 2.9992616
• LogD (pH = 7.4): 2.9992616
• Log P: 2.9992616
• Molar Refractivity: 71.2383 cm^3
• Polarizability: 26.551342 Å^3
• Polar Surface Area: 81.35 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 3.569

Product Information

• Purity: 95%