3-(3-bromopropyl)-5-nitro-2,3-dihydro-1,3-benzoxazol-2-one

• ChemBase ID: 276313
• Molecular Formular: C10H9BrN2O4
• Molecular Mass: 301.09346
• Monoisotopic Mass: 299.97456878
• SMILES: c1(=O)n(c2cc([N+](=O)[O-])ccc2o1)CCCBr
• Canonical SMILES: BrCCCn1c(=O)oc2c1cc(cc2)[N+](=O)[O-]
• InChI: InChI=1S/C10H9BrN2O4/c11-4-1-5-12-8-6-7(13(15)16)2-3-9(8)17-10(12)14/h2-3,6H,1,4-5H2
• InChIKey: CSWZOAHKUYSXRZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(3-bromopropyl)-5-nitro-2,3-dihydro-1,3-benzoxazol-2-one
• IUPAC Traditional name: 3-(3-bromopropyl)-5-nitro-1,3-benzoxazol-2-one
• Synonyms: 3-(3-bromopropyl)-5-nitro-2,3-dihydro-1,3-benzoxazol-2-one

Database IDs

• MDL Number: MFCD12412020
• PubChem SID: 164332223
• PubChem CID: 43447913

CALCULATED PROPERTIES

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 2.0456216
• LogD (pH = 7.4): 2.0456216
• Log P: 2.0456216
• Molar Refractivity: 63.897 cm^3
• Polarizability: 23.715004 Å^3
• Polar Surface Area: 75.36 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 109 - 111°C
• Hydrophobicity(logP): 1.888

Product Information

• Purity: 95%