2-[(2-nitrophenyl)amino]thiophene-3-carbonitrile

• ChemBase ID: 175316
• Molecular Formular: C11H7N3O2S
• Molecular Mass: 245.25718
• Monoisotopic Mass: 245.02589748
• SMILES: c1cc(c(s1)Nc1ccccc1[N+](=O)[O-])C#N
• Canonical SMILES: N#Cc1ccsc1Nc1ccccc1[N+](=O)[O-]
• InChI: InChI=1S/C11H7N3O2S/c12-7-8-5-6-17-11(8)13-9-3-1-2-4-10(9)14(15)16/h1-6,13H
• InChIKey: BGBMKHNXWAGHQD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[(2-nitrophenyl)amino]thiophene-3-carbonitrile
• IUPAC Traditional name: 2-[(2-nitrophenyl)amino]thiophene-3-carbonitrile
• Synonyms: 2-[(2-Nitrophenyl)amino]-3-thiophenecarbonitrile; 2-[(2-Nitrophenyl)amino]-3-cyanothiophene

Database IDs

• CAS Number: 186792-85-8
• PubChem SID: 164231226
• PubChem CID: 395461

CALCULATED PROPERTIES

• Acid pKa: 10.910209
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 4.4556885
• LogD (pH = 7.4): 4.4555593
• Log P: 4.45569
• Molar Refractivity: 63.8562 cm^3
• Polarizability: 23.467333 Å^3
• Polar Surface Area: 81.64 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Solubility: Dichloromethane; Methanol
• Apperance: Orange Solid

DETAILS

Toronto Research Chemicals - N502800

Intermediate in the preparation of Olanzapine derivatives.

REFERENCES

• Calligaro, D., et al.: Bioorg. Med. Chem. Lett., 7, 25 (1997)