2,4,6-trinitrophenol; 2-(pyrrolidin-1-ylmethyl)aniline

• ChemBase ID: 183646
• Molecular Formular: C17H19N5O7
• Molecular Mass: 405.36206
• Monoisotopic Mass: 405.12844797
• SMILES: c1(c(c([N+](=O)[O-])cc([N+](=O)[O-])c1)O)[N+](=O)[O-].c1(CN2CCCC2)c(N)cccc1
• Canonical SMILES: [O-][N+](=O)c1cc([N+](=O)[O-])c(c(c1)[N+](=O)[O-])O.Nc1ccccc1CN1CCCC1
• InChI: InChI=1S/C11H16N2.C6H3N3O7/c12-11-6-2-1-5-10(11)9-13-7-3-4-8-13;10-6-4(8(13)14)1-3(7(11)12)2-5(6)9(15)16/h1-2,5-6H,3-4,7-9,12H2;1-2,10H
• InChIKey: OUKIDAYYGWTXNI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2,4,6-trinitrophenol; 2-(pyrrolidin-1-ylmethyl)aniline
• IUPAC Traditional name: 2-(pyrrolidin-1-ylmethyl)aniline; trinitrophenol

Database IDs

• PubChem SID: 164239556
• PubChem CID: 44654950

CALCULATED PROPERTIES

• Acid pKa: 1.3459297
• H Acceptors: 7
• H Donor: 1
• LogD (pH = 5.5): -0.265402
• LogD (pH = 7.4): -0.26708618
• Log P: 1.4896331
• Molar Refractivity: 50.013 cm^3
• Polarizability: 17.085136 Å^3
• Polar Surface Area: 157.69 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Salt Data: Picrate
• Classification: Derivatives & analogs of Natural Compounds