2-nitro-5-(thiophen-2-yl)aniline

• ChemBase ID: 90716
• Molecular Formular: C10H8N2O2S
• Molecular Mass: 220.24772
• Monoisotopic Mass: 220.03064851
• SMILES: Nc1c(ccc(c1)c1cccs1)[N+](=O)[O-]
• Canonical SMILES: [O-][N+](=O)c1ccc(cc1N)c1cccs1
• InChI: InChI=1S/C10H8N2O2S/c11-8-6-7(10-2-1-5-15-10)3-4-9(8)12(13)14/h1-6H,11H2
• InChIKey: AVLRTOLFIYWLBH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-nitro-5-(thiophen-2-yl)aniline
• IUPAC Traditional name: 2-nitro-5-(thiophen-2-yl)aniline
• Synonyms: 2-Amino-4-(thien-2-yl)nitrobenzene; 2-(3-Amino-4-nitrophenyl)thiophene; 2-Nitro-5-(thien-2-yl)aniline

Database IDs

• CAS Number: 849235-53-6
• PubChem SID: 162077458
• PubChem CID: 23656428

CALCULATED PROPERTIES

• Acid pKa: 15.261956
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 3.158677
• LogD (pH = 7.4): 3.1586773
• Log P: 3.1586773
• Molar Refractivity: 60.1092 cm^3
• Polarizability: 22.930916 Å^3
• Polar Surface Area: 71.84 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: Harmful/Light Sensitive/Keep Cold