N-(2-cyano-1H-pyrrol-1-yl)(tert-butoxy)formamide

• ChemBase ID: 65734
• Molecular Formular: C10H13N3O2
• Molecular Mass: 207.22912
• Monoisotopic Mass: 207.10077667
• SMILES: c1ccc(n1NC(=O)OC(C)(C)C)C#N
• Canonical SMILES: N#Cc1cccn1NC(=O)OC(C)(C)C
• InChI: InChI=1S/C10H13N3O2/c1-10(2,3)15-9(14)12-13-6-4-5-8(13)7-11/h4-6H,1-3H3,(H,12,14)
• InChIKey: SXUSNFHKHIJDRN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-(2-cyano-1H-pyrrol-1-yl)(tert-butoxy)formamide
• IUPAC Traditional name: N-(2-cyanopyrrol-1-yl)(tert-butoxy)formamide
• Synonyms: tert-Butyl 2-cyano-1H-pyrrol-1-ylcarbamate; tert-Butyl (2-cyano-1H-pyrrol-1-yl)carbamate

Database IDs

• CAS Number: 937046-96-3
• MDL Number: MFCD12068393
• PubChem SID: 162031473
• PubChem CID: 50999066

CALCULATED PROPERTIES

• Acid pKa: 15.704775
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 1.2439053
• LogD (pH = 7.4): 1.2439053
• Log P: 1.2439053
• Molar Refractivity: 56.1217 cm^3
• Polarizability: 21.002028 Å^3
• Polar Surface Area: 67.05 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: 97%