4-chloro-1,5-dinitronaphthalene

• ChemBase ID: 83322
• Molecular Formular: C10H5ClN2O4
• Molecular Mass: 252.6107
• Monoisotopic Mass: 251.99378433
• SMILES: [N+](=O)(c1ccc(c2c1cccc2[N+](=O)[O-])Cl)[O-]
• Canonical SMILES: [O-][N+](=O)c1cccc2c1c(Cl)ccc2[N+](=O)[O-]
• InChI: InChI=1S/C10H5ClN2O4/c11-7-4-5-8(12(14)15)6-2-1-3-9(10(6)7)13(16)17/h1-5H
• InChIKey: KCMPORJIBRHUHC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-chloro-1,5-dinitronaphthalene
• IUPAC Traditional name: 4-chloro-1,5-dinitronaphthalene
• Synonyms: 4-chloro-1,5-dinitronaphthalene

Database IDs

• MDL Number: MFCD00085400
• PubChem SID: 162070441
• PubChem CID: 294516

CALCULATED PROPERTIES

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 3.4467356
• LogD (pH = 7.4): 3.4467356
• Log P: 3.4467356
• Molar Refractivity: 61.9624 cm^3
• Polarizability: 23.527277 Å^3
• Polar Surface Area: 91.64 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true