4-nitro-2-propyl-1,3-benzoxazole

• ChemBase ID: 73870
• Molecular Formular: C10H10N2O3
• Molecular Mass: 206.198
• Monoisotopic Mass: 206.06914219
• SMILES: o1c2c(c(ccc2)[N+](=O)[O-])nc1CCC
• Canonical SMILES: CCCc1oc2c(n1)c(ccc2)[N+](=O)[O-]
• InChI: InChI=1S/C10H10N2O3/c1-2-4-9-11-10-7(12(13)14)5-3-6-8(10)15-9/h3,5-6H,2,4H2,1H3
• InChIKey: RFNYHMIDCHJYAU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-nitro-2-propyl-1,3-benzoxazole
• IUPAC Traditional name: 4-nitro-2-propyl-1,3-benzoxazole
• Synonyms: 4-Nitro-2-propyl-1,3-benzoxazole

Database IDs

• MDL Number: MFCD09864801
• PubChem SID: 162038789
• PubChem CID: 26369212

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 2.5280187
• LogD (pH = 7.4): 2.528019
• Log P: 2.528019
• Molar Refractivity: 53.7164 cm^3
• Polarizability: 21.15405 Å^3
• Polar Surface Area: 71.85 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true