2-[2-(3-methyl-4-nitro-1,2-oxazol-5-yl)ethenyl]thiophene-3-carbaldehyde

• ChemBase ID: 86040
• Molecular Formular: C11H8N2O4S
• Molecular Mass: 264.25722
• Monoisotopic Mass: 264.02047775
• SMILES: [N+](=O)(c1c(onc1C)/C=C/c1c(ccs1)C=O)[O-]
• Canonical SMILES: O=Cc1ccsc1/C=C/c1onc(c1[N+](=O)[O-])C
• InChI: InChI=1S/C11H8N2O4S/c1-7-11(13(15)16)9(17-12-7)2-3-10-8(6-14)4-5-18-10/h2-6H,1H3
• InChIKey: KYRCXZPKWWRATC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[2-(3-methyl-4-nitro-1,2-oxazol-5-yl)ethenyl]thiophene-3-carbaldehyde
• IUPAC Traditional name: 2-[2-(3-methyl-4-nitro-1,2-oxazol-5-yl)ethenyl]thiophene-3-carbaldehyde
• Synonyms: 2-[2-(3-methyl-4-nitroisoxazol-5-yl)vinyl]thiophene-3-carboxaldehyde

Database IDs

• MDL Number: MFCD00098351
• PubChem SID: 162073156
• PubChem CID: 5712439

CALCULATED PROPERTIES

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 2.294371
• LogD (pH = 7.4): 2.2943714
• Log P: 2.2943714
• Molar Refractivity: 68.2224 cm^3
• Polarizability: 23.857944 Å^3
• Polar Surface Area: 88.92 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true