3-nitro-2,6-bis(4-nitrophenoxy)benzonitrile

• ChemBase ID: 81103
• Molecular Formular: C19H10N4O8
• Molecular Mass: 422.3047
• Monoisotopic Mass: 422.0498633
• SMILES: [N+](=O)(c1ccc(c(c1Oc1ccc(cc1)[N+](=O)[O-])C#N)Oc1ccc(cc1)[N+](=O)[O-])[O-]
• Canonical SMILES: N#Cc1c(ccc(c1Oc1ccc(cc1)[N+](=O)[O-])[N+](=O)[O-])Oc1ccc(cc1)[N+](=O)[O-]
• InChI: InChI=1S/C19H10N4O8/c20-11-16-18(30-14-5-1-12(2-6-14)21(24)25)10-9-17(23(28)29)19(16)31-15-7-3-13(4-8-15)22(26)27/h1-10H
• InChIKey: RNTWPQGETFWGRY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-nitro-2,6-bis(4-nitrophenoxy)benzonitrile
• IUPAC Traditional name: 3-nitro-2,6-bis(4-nitrophenoxy)benzonitrile
• Synonyms: 3-nitro-2,6-di(4-nitrophenoxy)benzonitrile

Database IDs

• MDL Number: MFCD00120308
• PubChem SID: 162068222
• PubChem CID: 2776937

CALCULATED PROPERTIES

• H Acceptors: 7
• H Donor: 0
• LogD (pH = 5.5): 4.649869
• LogD (pH = 7.4): 4.649869
• Log P: 4.649869
• Molar Refractivity: 106.2353 cm^3
• Polarizability: 38.60179 Å^3
• Polar Surface Area: 179.71 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true