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

• ChemBase ID: 77642
• Molecular Formular: C11H9BrN2O4
• Molecular Mass: 313.10416
• Monoisotopic Mass: 311.97456878
• SMILES: N1(C(=O)c2c(ccc(c2)[N+](=O)[O-])C1=O)CCCBr
• Canonical SMILES: BrCCCN1C(=O)c2c(C1=O)ccc(c2)[N+](=O)[O-]
• InChI: InChI=1S/C11H9BrN2O4/c12-4-1-5-13-10(15)8-3-2-7(14(17)18)6-9(8)11(13)16/h2-3,6H,1,4-5H2
• InChIKey: DAVGOTODDUSCCC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(3-bromopropyl)-5-nitro-2,3-dihydro-1H-isoindole-1,3-dione
• IUPAC Traditional name: 2-(3-bromopropyl)-5-nitroisoindole-1,3-dione
• Synonyms: 2-(3-Bromoprop-1-yl)-5-nitro-1H-isoindole-1,3(2H)-dione; 2-(3-Bromoprop-1-yl)-5-nitroisoindoline-1,3-dione; N-(3-Bromoprop-1-yl)-4-nitrophthalimide 97%; 2-(3-bromopropyl)-5-nitroisoindoline-1,3-dione

Database IDs

• CAS Number: 140715-56-6
• MDL Number: MFCD00833387
• PubChem SID: 162042514
• PubChem CID: 2735622

CALCULATED PROPERTIES

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 1.7670281
• LogD (pH = 7.4): 1.7670281
• Log P: 1.7670281
• Molar Refractivity: 68.7284 cm^3
• Polarizability: 24.569622 Å^3
• Polar Surface Area: 83.2 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 104-107°C

Safety Information

• Storage Warning: Toxic/Harmful

Product Information

• Purity: 97%