2,2-dimethyl-4-nitro-3-phenylbutanal

• ChemBase ID: 240919
• Molecular Formular: C12H15NO3
• Molecular Mass: 221.2524
• Monoisotopic Mass: 221.10519335
• SMILES: [N+](=O)(CC(C(C=O)(C)C)c1ccccc1)[O-]
• Canonical SMILES: O=CC(C(c1ccccc1)C[N+](=O)[O-])(C)C
• InChI: InChI=1S/C12H15NO3/c1-12(2,9-14)11(8-13(15)16)10-6-4-3-5-7-10/h3-7,9,11H,8H2,1-2H3
• InChIKey: RDPSRQAHEBIFRW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2,2-dimethyl-4-nitro-3-phenylbutanal
• IUPAC Traditional name: 2,2-dimethyl-4-nitro-3-phenylbutanal
• Synonyms: 2,2-dimethyl-4-nitro-3-phenylbutanal

Database IDs

• MDL Number: MFCD22421788
• PubChem SID: 164296829
• PubChem CID: 71756661

CALCULATED PROPERTIES

• Acid pKa: 8.111818
• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 2.461294
• LogD (pH = 7.4): 2.3853836
• Log P: 2.462353
• Molar Refractivity: 60.8433 cm^3
• Polarizability: 23.358042 Å^3
• Polar Surface Area: 62.89 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 2.145

Product Information

• Purity: 95%