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

• ChemBase ID: 43867
• Molecular Formular: C12H13N3O2
• Molecular Mass: 231.25052
• Monoisotopic Mass: 231.10077667
• SMILES: c1c(ccc(c1C#N)N1CCCCC1)[N+](=O)[O-]
• Canonical SMILES: N#Cc1cc(ccc1N1CCCCC1)[N+](=O)[O-]
• InChI: InChI=1S/C12H13N3O2/c13-9-10-8-11(15(16)17)4-5-12(10)14-6-2-1-3-7-14/h4-5,8H,1-3,6-7H2
• InChIKey: AFQKJSKHZCXGLQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-nitro-2-(piperidin-1-yl)benzonitrile
• IUPAC Traditional name: 5-nitro-2-(piperidin-1-yl)benzonitrile
• Synonyms: 5-Nitro-2-piperidinobenzenecarbonitrile; 5-Nitro-2-piperidin-1-ylbenzonitrile; 5-Nitro-2-(piperidin-1-yl)benzonitrile

Database IDs

• CAS Number: 32188-75-3
• MDL Number: MFCD05365582
• PubChem SID: 162048630
• PubChem CID: 4811199

CALCULATED PROPERTIES

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 2.7277362
• LogD (pH = 7.4): 2.7277362
• Log P: 2.7277362
• Molar Refractivity: 64.6707 cm^3
• Polarizability: 23.655212 Å^3
• Polar Surface Area: 70.17 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 56 - 59 °C; 56-59°C

Safety Information

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

Product Information

• Purity: >95%; 95+%; 98%