tert-butyl N-(3-nitropyridin-2-yl)carbamate

• ChemBase ID: 293006
• Molecular Formular: C10H13N3O4
• Molecular Mass: 239.22792
• Monoisotopic Mass: 239.09060591
• SMILES: CC(C)(C)OC(=O)Nc1ncccc1[N+](=O)[O-]
• Canonical SMILES: O=C(OC(C)(C)C)Nc1ncccc1[N+](=O)[O-]
• InChI: InChI=1S/C10H13N3O4/c1-10(2,3)17-9(14)12-8-7(13(15)16)5-4-6-11-8/h4-6H,1-3H3,(H,11,12,14)
• InChIKey: YCPGHKYVWVVVGL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: tert-butyl N-(3-nitropyridin-2-yl)carbamate
• IUPAC Traditional name: tert-butyl N-(3-nitropyridin-2-yl)carbamate
• Synonyms: tert-Butyl (3-nitropyridin-2-yl)carbamate

Database IDs

• CAS Number: 1040363-53-8
• PubChem SID: 180678537
• PubChem CID: 51345783

CALCULATED PROPERTIES

• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 2.200976
• LogD (pH = 7.4): 2.2009685
• Log P: 2.2009764
• Molar Refractivity: 60.8273 cm^3
• Polarizability: 22.515526 Å^3
• Polar Surface Area: 94.36 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true
• Acid pKa: 12.121858

PROPERTIES

Product Information

• Purity: 95+%