5-nitro-2-(1H-pyrrol-1-yl)benzonitrile

• ChemBase ID: 78804
• Molecular Formular: C11H7N3O2
• Molecular Mass: 213.19218
• Monoisotopic Mass: 213.05382648
• SMILES: [N+](=O)(c1ccc(c(c1)C#N)n1cccc1)[O-]
• Canonical SMILES: N#Cc1cc(ccc1n1cccc1)[N+](=O)[O-]
• InChI: InChI=1S/C11H7N3O2/c12-8-9-7-10(14(15)16)3-4-11(9)13-5-1-2-6-13/h1-7H
• InChIKey: XRQUENNYLRJZDX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-nitro-2-(1H-pyrrol-1-yl)benzonitrile
• IUPAC Traditional name: 5-nitro-2-(pyrrol-1-yl)benzonitrile
• Synonyms: 5-nitro-2-(1H-pyrrol-1-yl)benzonitrile

Database IDs

• CAS Number: 106981-59-3
• MDL Number: MFCD00052251
• PubChem SID: 162043567
• PubChem CID: 2774293

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 2.3304
• LogD (pH = 7.4): 2.3304
• Log P: 2.3304
• Molar Refractivity: 68.8567 cm^3
• Polarizability: 22.006685 Å^3
• Polar Surface Area: 74.54 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 97%