CAS 14906-59-3|4-Cyanopyridine N-oxide|4-cyanopyridin-1-ium-1-olate|4-cyanopyridin-1-ium-1-olate|4-氰基吡啶N-氧化物|Isonicotinonitrile 1-oxide|4-cyanopyridine oxide|异烟酸腈1-氧化物|4-Cyanopyridine ...

General Information

Structure

Molecular Formula

C₆H₄N₂O

Molecular Mass

120.10876

Exact Mass

120.03236276

Charge

InChI

InChI=1S/C6H4N2O/c7-5-6-1-3-8(9)4-2-6/h1-4H

InChIKey

QNCSFBSIWVBTHE-UHFFFAOYSA-N

Canonic Smiles

N#Cc1cc[n+](cc1)[O-]

Isomeric Smiles

c1cc(cc[n+]1[O-])C#N

Calculated Properties

JChem

H Acceptors

H Donor

LogD (pH = 5.5)

-0.6484907

LogD (pH = 7.4)

-0.6484874

Log P

-0.6484873

Molar Refractivity

33.3122

Polarizability

11.740766

Polar Surface Area

49.25

Rotatable Bonds

Lipinski's Rule of Five

true

Data Source

Commercial Catalog

Academic Data

Data Source

Names and Identifiers

Synonyms

4-Cyanopyridine N-oxideIsonicotinonitrile 1-oxide4-氰基吡啶N-氧化物4-Cyanopyridine N-oxide异烟酸腈1-氧化物4-Cyanopyridine Oxide4-Cyanopyridine 1-OxideNSC 1328834-Cyanopyridine-N-oxide1-Oxide-4-pyridinecarbonitrile1-Oxide-isonicotinonitrile

IUPAC name

4-cyanopyridin-1-ium-1-olate

IUPAC Traditional name

4-cyanopyridin-1-ium-1-olate 4-cyanopyridine oxide

Names and Identifiers

Registration numbers

CAS Number

14906-59-3

MDL Number

MFCD00006205

PubChem SID

24848520162027352