propan-2-yl nitrite

• ChemBase ID: 127913
• Molecular Formular: C3H7NO2
• Molecular Mass: 89.09318
• Monoisotopic Mass: 89.04767847
• SMILES: O=NOC(C)C
• Canonical SMILES: CC(ON=O)C
• InChI: InChI=1S/C3H7NO2/c1-3(2)6-4-5/h3H,1-2H3
• InChIKey: SKRDXYBATCVEMS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: propan-2-yl nitrite
• IUPAC Traditional name: isopropyl nitrite
• Synonyms: Isopropyl alcohol nitrite; nitrous acid, isopropyl ester; 1-methylethyl nitrite; 2-propyl nitrite; Isopropyl nitrite

Database IDs

• CAS Number: 541-42-4
• PubChem SID: 162222230
• PubChem CID: 10929
• Chemspider ID: 10466
• Wikipedia Title: Isopropyl_nitrite

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 1.3174813
• LogD (pH = 7.4): 1.3174814
• Log P: 1.3174814
• Molar Refractivity: 22.3714 cm^3
• Polarizability: 8.081925 Å^3
• Polar Surface Area: 38.66 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true