N-ethyl-N-[4-($l^{5},-diazynylidene)-6-methylcyclohexa-1,5-dien-1-yl]hydroxylamine

• ChemBase ID: 107265
• Molecular Formular: C9H13N3O
• Molecular Mass: 179.21902
• Monoisotopic Mass: 179.10586205
• SMILES: CCN(O)C1=CCC(=[N+]=[N-])C=C1C
• Canonical SMILES: [N-]=[N+]=C1CC=C(C(=C1)C)N(CC)O
• InChI: InChI=1S/C9H13N3O/c1-3-12(13)9-5-4-8(11-10)6-7(9)2/h5-6,13H,3-4H2,1-2H3
• InChIKey: PYIXCWVMEYSOCV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-ethyl-N-[4-($l^{5},-diazynylidene)-6-methylcyclohexa-1,5-dien-1-yl]hydroxylamine
• IUPAC Traditional name: N-ethyl-N-[4-($l^{5},-diazynylidene)-6-methylcyclohexa-1,5-dien-1-yl]hydroxylamine
• Synonyms: p-DIAZO METHYL HYDROXY ETHYLANILINE

Database IDs

• CAS Number: 33678-73-8
• PubChem SID: 162093015
• PubChem CID: 24884298

CALCULATED PROPERTIES

• Acid pKa: 9.170826
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -1.0368863
• LogD (pH = 7.4): -1.0429877
• Log P: -1.0413705
• Molar Refractivity: 52.2769 cm^3
• Polarizability: 19.142347 Å^3
• Polar Surface Area: 40.54 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

DETAILS

MP Biomedicals - 05203121

MP Biomedicals Rare Chemical collection