2-(6-bromohexyl)-5-nitro-2,3-dihydro-1H-isoindole-1,3-dione

• ChemBase ID: 73614
• Molecular Formular: C14H15BrN2O4
• Molecular Mass: 355.1839
• Monoisotopic Mass: 354.02151897
• SMILES: N1(CCCCCCBr)C(=O)c2c(ccc(c2)[N+](=O)[O-])C1=O
• Canonical SMILES: BrCCCCCCN1C(=O)c2c(C1=O)cc(cc2)[N+](=O)[O-]
• InChI: InChI=1S/C14H15BrN2O4/c15-7-3-1-2-4-8-16-13(18)11-6-5-10(17(20)21)9-12(11)14(16)19/h5-6,9H,1-4,7-8H2
• InChIKey: MVZFMBIPSGZNHF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(6-bromohexyl)-5-nitro-2,3-dihydro-1H-isoindole-1,3-dione
• IUPAC Traditional name: 2-(6-bromohexyl)-5-nitroisoindole-1,3-dione
• Synonyms: 2-(6-Bromohex-1-yl)-5-nitro-1H-isoindole-1,3(2H)-dione; 2-(6-Bromohex-1-yl)-5-nitroisoindolin-1,3-dione; 2-(6-Bromohex-1-yl)-5-nitro-1,3-dioxoisoindoline; N-(6-Bromohex-1-yl)-4-nitrophthalimide; 2-(6-bromohexyl)-5-nitroisoindoline-1,3-dione

Database IDs

• CAS Number: 140715-57-7
• MDL Number: MFCD00833388
• PubChem SID: 162038533
• PubChem CID: 2735570

CALCULATED PROPERTIES

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 3.1735282
• LogD (pH = 7.4): 3.1735282
• Log P: 3.1735282
• Molar Refractivity: 82.575 cm^3
• Polarizability: 29.965214 Å^3
• Polar Surface Area: 83.2 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 83-85°C

Safety Information

• Storage Warning: Harmful/Irritant/Light Sensitive

Product Information

• Purity: 97%