2-amino-5-methyl-4-(4-nitrophenyl)thiophene-3-carbonitrile

• ChemBase ID: 796056
• Molecular Formular: C12H9N3O2S
• Molecular Mass: 259.28376
• Monoisotopic Mass: 259.04154754
• SMILES: s1c(c(c(c1C)c1ccc(cc1)[N+](=O)[O-])C#N)N
• Canonical SMILES: N#Cc1c(N)sc(c1c1ccc(cc1)[N+](=O)[O-])C
• InChI: InChI=1S/C12H9N3O2S/c1-7-11(10(6-13)12(14)18-7)8-2-4-9(5-3-8)15(16)17/h2-5H,14H2,1H3
• InChIKey: JZNUVJNIILMXRI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-amino-5-methyl-4-(4-nitrophenyl)thiophene-3-carbonitrile
• IUPAC Traditional name: 2-amino-5-methyl-4-(4-nitrophenyl)thiophene-3-carbonitrile
• Synonyms: 2-amino-5-methyl-4-(4-nitrophenyl)thiophene-3-carbonitrile

Database IDs

• CAS Number: 605661-11-8

CALCULATED PROPERTIES

• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 3.1799242
• LogD (pH = 7.4): 3.1799242
• Log P: 3.1799242
• Molar Refractivity: 69.2587 cm^3
• Polarizability: 26.527386 Å^3
• Polar Surface Area: 92.95 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 98%