nitrosoethane

• ChemBase ID: 2372
• Molecular Formular: C2H5NO
• Molecular Mass: 59.0672
• Monoisotopic Mass: 59.03711379
• SMILES: CCN=O
• Canonical SMILES: CCN=O
• InChI: InChI=1S/C2H5NO/c1-2-3-4/h2H2,1H3
• InChIKey: IFYCAQIXDKZDTB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: nitrosoethane
• IUPAC Traditional name: nitrosoethane
• Synonyms: Nitrosoethane

Database IDs

• CAS Number: 925-91-7
• PubChem SID: 160965823; 46508090
• PubChem CID: 79124

CALCULATED PROPERTIES

JChem

• Acid pKa: 17.838982
• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 0.3159138
• LogD (pH = 7.4): 0.3159138
• Log P: 0.3159138
• Molar Refractivity: 14.5882 cm^3
• Polarizability: 5.504562 Å^3
• Polar Surface Area: 29.43 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

ALOGPS 2.1

• Log P: 0.5
• LOG S: -0.14
• Solubility (Water): 4.33e+01 g/l

DETAILS

DrugBank - DB02646

Drug information: experimental