2-methyl-2-nitrosopropane

• ChemBase ID: 125277
• Molecular Formular: C4H9NO
• Molecular Mass: 87.12036
• Monoisotopic Mass: 87.06841391
• SMILES: CC(C)(C)N=O
• Canonical SMILES: O=NC(C)(C)C
• InChI: InChI=1S/C4H9NO/c1-4(2,3)5-6/h1-3H3
• InChIKey: LUQZKEZPFQRRRK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-methyl-2-nitrosopropane
• IUPAC Traditional name: 2-methyl-2-nitrosopropane
• Synonyms: tert-Nitrosobutane; 2-Methyl-2-nitrosopropane

Database IDs

• CAS Number: 917-95-3
• PubChem SID: 162219627
• PubChem CID: 23272
• Chemspider ID: 21764
• MeSH Name: tert-nitrosobutane
• Wikipedia Title: 2-Methyl-2-nitrosopropane

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 1.0130655
• LogD (pH = 7.4): 1.0130655
• Log P: 1.0130655
• Molar Refractivity: 23.6452 cm^3
• Polarizability: 9.152534 Å^3
• Polar Surface Area: 29.43 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Apperance: Blue liquid