4-(ethylamino)-3-nitrobenzonitrile

• ChemBase ID: 292132
• Molecular Formular: C9H9N3O2
• Molecular Mass: 191.18666
• Monoisotopic Mass: 191.06947654
• SMILES: N#Cc1ccc(NCC)c([N+](=O)[O-])c1
• Canonical SMILES: CCNc1ccc(cc1[N+](=O)[O-])C#N
• InChI: InChI=1S/C9H9N3O2/c1-2-11-8-4-3-7(6-10)5-9(8)12(13)14/h3-5,11H,2H2,1H3
• InChIKey: QIOBDXXEMGRNQX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-(ethylamino)-3-nitrobenzonitrile
• IUPAC Traditional name: 4-(ethylamino)-3-nitrobenzonitrile
• Synonyms: 4-(Ethylamino)-3-nitrobenzonitrile

Database IDs

• CAS Number: 90349-18-1
• MDL Number: MFCD00186035
• PubChem SID: 180677663
• PubChem CID: 3118070

CALCULATED PROPERTIES

• Acid pKa: 11.258995
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 2.2489123
• LogD (pH = 7.4): 2.2489123
• Log P: 2.2489123
• Molar Refractivity: 53.0425 cm^3
• Polarizability: 18.876108 Å^3
• Polar Surface Area: 78.96 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 95+%