methyl 5-nitrothiophene-3-carboxylate

• ChemBase ID: 263478
• Molecular Formular: C6H5NO4S
• Molecular Mass: 187.1732
• Monoisotopic Mass: 186.99392865
• SMILES: c1([N+](=O)[O-])cc(cs1)C(=O)OC
• Canonical SMILES: COC(=O)c1csc(c1)[N+](=O)[O-]
• InChI: InChI=1S/C6H5NO4S/c1-11-6(8)4-2-5(7(9)10)12-3-4/h2-3H,1H3
• InChIKey: NXVKWUOGNGQZTR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl 5-nitrothiophene-3-carboxylate
• IUPAC Traditional name: methyl 5-nitrothiophene-3-carboxylate
• Synonyms: methyl 5-nitrothiophene-3-carboxylate

Database IDs

• MDL Number: MFCD01934527
• PubChem SID: 164319388
• PubChem CID: 2740231

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 1.8631449
• LogD (pH = 7.4): 1.8631449
• Log P: 1.8631449
• Molar Refractivity: 41.6737 cm^3
• Polarizability: 15.565227 Å^3
• Polar Surface Area: 72.12 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 77 - 79°C
• Hydrophobicity(logP): 1.617

Product Information

• Purity: 95%