2-{[1-(4-methyl-2-nitrophenyl)-1H-pyrrol-2-yl]methylidene}propanedinitrile

• ChemBase ID: 86307
• Molecular Formular: C15H10N4O2
• Molecular Mass: 278.2655
• Monoisotopic Mass: 278.08037558
• SMILES: n1(c2ccc(cc2[N+](=O)[O-])C)c(ccc1)C=C(C#N)C#N
• Canonical SMILES: N#CC(=Cc1cccn1c1ccc(cc1[N+](=O)[O-])C)C#N
• InChI: InChI=1S/C15H10N4O2/c1-11-4-5-14(15(7-11)19(20)21)18-6-2-3-13(18)8-12(9-16)10-17/h2-8H,1H3
• InChIKey: USJNZHCZYCUODO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-{[1-(4-methyl-2-nitrophenyl)-1H-pyrrol-2-yl]methylidene}propanedinitrile
• IUPAC Traditional name: 2-{[1-(4-methyl-2-nitrophenyl)pyrrol-2-yl]methylidene}propanedinitrile
• Synonyms: 2-{[1-(4-methyl-2-nitrophenyl)-1H-pyrrol-2-yl]methylene}malononitrile

Database IDs

• MDL Number: MFCD01934693
• PubChem SID: 162073423
• PubChem CID: 2798428

CALCULATED PROPERTIES

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 3.2853
• LogD (pH = 7.4): 3.2853
• Log P: 3.2853
• Molar Refractivity: 89.0886 cm^3
• Polarizability: 28.82308 Å^3
• Polar Surface Area: 98.33 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true