5-nitro-2,3-dihydro-1,3-benzoxazol-2-one

• ChemBase ID: 254804
• Molecular Formular: C7H4N2O4
• Molecular Mass: 180.11766
• Monoisotopic Mass: 180.01710662
• SMILES: [N+](=O)(c1cc2[nH]c(=O)oc2cc1)[O-]
• Canonical SMILES: [O-][N+](=O)c1ccc2c(c1)[nH]c(=O)o2
• InChI: InChI=1S/C7H4N2O4/c10-7-8-5-3-4(9(11)12)1-2-6(5)13-7/h1-3H,(H,8,10)
• InChIKey: UTQPEXLRBRAERQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-nitro-2,3-dihydro-1,3-benzoxazol-2-one
• IUPAC Traditional name: 5-nitro-3H-1,3-benzoxazol-2-one
• Synonyms: 5-Nitrobenzo[d]oxazol-2(3H)-one; 5-nitro-1,3-benzoxazol-2(3H)-one

Database IDs

• CAS Number: 3889-13-2
• MDL Number: MFCD01929029
• PubChem SID: 164310714
• PubChem CID: 263965

CALCULATED PROPERTIES

• Acid pKa: 9.207387
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 1.2715299
• LogD (pH = 7.4): 1.265233
• Log P: 1.2716109
• Molar Refractivity: 42.5847 cm^3
• Polarizability: 15.353577 Å^3
• Polar Surface Area: 81.47 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 229 - 231°C
• Hydrophobicity(logP): 0.901

Product Information

• Purity: 95%; 95+%