pentanitroaniline

• ChemBase ID: 128861
• Molecular Formular: C6H2N6O10
• Molecular Mass: 318.11428
• Monoisotopic Mass: 317.98324029
• SMILES: c1(c(c(c(c(c1[N+](=O)[O-])[N+](=O)[O-])[N+](=O)[O-])[N+](=O)[O-])[N+](=O)[O-])N
• Canonical SMILES: [O-][N+](=O)c1c([N+](=O)[O-])c([N+](=O)[O-])c(c(c1N)[N+](=O)[O-])[N+](=O)[O-]
• InChI: InChI=1S/C6H2N6O10/c7-1-2(8(13)14)4(10(17)18)6(12(21)22)5(11(19)20)3(1)9(15)16/h7H2
• InChIKey: XJYDCCKHUXCATF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: pentanitroaniline
• IUPAC Traditional name: pentanitroaniline
• Synonyms: 2,3,4,5,6-Pentanitrobenzenamine; Pentanitroaniline

Database IDs

• CAS Number: 21985-87-5
• PubChem SID: 162223164
• PubChem CID: 11023554
• Wikipedia Title: Pentanitroaniline

CALCULATED PROPERTIES

• Acid pKa: 9.647896
• H Acceptors: 11
• H Donor: 1
• LogD (pH = 5.5): 2.1442118
• LogD (pH = 7.4): 2.1419399
• Log P: 2.1442409
• Molar Refractivity: 67.3819 cm^3
• Polarizability: 21.91811 Å^3
• Polar Surface Area: 255.12 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: false