3-amino-4-iodobenzonitrile

• ChemBase ID: 292288
• Molecular Formular: C7H5IN2
• Molecular Mass: 244.03247
• Monoisotopic Mass: 243.94974617
• SMILES: Nc1c(I)ccc(c1)C#N
• Canonical SMILES: N#Cc1ccc(c(c1)N)I
• InChI: InChI=1S/C7H5IN2/c8-6-2-1-5(4-9)3-7(6)10/h1-3H,10H2
• InChIKey: JURDBYHADODTPF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-amino-4-iodobenzonitrile
• IUPAC Traditional name: 3-amino-4-iodobenzonitrile
• Synonyms: 3-Amino-4-iodobenzonitrile

Database IDs

• CAS Number: 665033-21-6
• PubChem SID: 180677819
• PubChem CID: 70701090

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 1.9293
• LogD (pH = 7.4): 1.9293598
• Log P: 1.9293605
• Molar Refractivity: 49.8425 cm^3
• Polarizability: 18.500282 Å^3
• Polar Surface Area: 49.81 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 95+%