5-nitro-2-(piperidin-1-yl)benzaldehyde

• ChemBase ID: 44176
• Molecular Formular: C12H14N2O3
• Molecular Mass: 234.25116
• Monoisotopic Mass: 234.10044232
• SMILES: c1(ccc(cc1C=O)[N+](=O)[O-])N1CCCCC1
• Canonical SMILES: O=Cc1cc(ccc1N1CCCCC1)[N+](=O)[O-]
• InChI: InChI=1S/C12H14N2O3/c15-9-10-8-11(14(16)17)4-5-12(10)13-6-2-1-3-7-13/h4-5,8-9H,1-3,6-7H2
• InChIKey: WPONLEWKUHGAEI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-nitro-2-(piperidin-1-yl)benzaldehyde
• IUPAC Traditional name: 5-nitro-2-(piperidin-1-yl)benzaldehyde
• Synonyms: 5-Nitro-2-piperidinobenzenecarbaldehyde; 5-Nitro-2-piperidinobenzaldehyde; 5-Nitro-2-(piperidin-1-yl)benzaldehyde

Database IDs

• CAS Number: 30742-60-0
• MDL Number: MFCD00439925
• PubChem SID: 162048939
• PubChem CID: 2737078

CALCULATED PROPERTIES

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 2.5841422
• LogD (pH = 7.4): 2.5841424
• Log P: 2.5841424
• Molar Refractivity: 66.5373 cm^3
• Polarizability: 23.729994 Å^3
• Polar Surface Area: 66.13 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 122 - 123 °C; 122-123°C

Safety Information

• Storage Warning: IRRITANT; Irritant
• TSCA Listed: false

Product Information

• Purity: >95%