4-Methoxypyridine N-Oxide

CAS: 1122-96-9 | C6H7NO2

2D Structure

Loading 3D structure...

CAS Registry Number

1122-96-9

SMILES

COc1cc[n+]([O-])cc1

InChI Key

BOFAIBPJCWFJFT-UHFFFAOYSA-N

InChI

InChI=1S/C6H7NO2/c1-9-6-2-4-7(8)5-3-6/h2-5H,1H3

Comprehensive physical and chemical properties

Property	Value	Source
Molecular Mass	125.13 g/mol	CAS Common Chemistry
	125.12699999999998 g/mol	RDKit
	125.127 g/mol	RDKit
Canonical SMILES	O=N1=CC=C(OC)C=C1	CAS Common Chemistry
InChI	InChI=1S/C6H7NO2/c1-9-6-2-4-7(8)5-3-6/h2-5H,1H3	CAS Common Chemistry
InChI Key	InChIKey=BOFAIBPJCWFJFT-UHFFFAOYSA-N	CAS Common Chemistry
Melting Point	81.5-82.5 °C	CAS Common Chemistry
Name	4-Methoxypyridine N-oxide	CAS Common Chemistry
Heavy Atom Count	9	RDKit
Hydrogen Bond Acceptors	2	RDKit
Hydrogen Bond Donors	0	RDKit
Rotatable Bonds	1	RDKit
Aromatic Ring Count	1	RDKit
Topological Polar Surface Area	36.17 Å²	RDKit
LogP	0.3285999999999999	RDKit
	0.3286	RDKit
Molar Refractivity	31.953999999999994 cm³/mol	RDKit
Ring Count	1	RDKit
Formal Charge	0	RDKit
Fraction Csp3	0.1667	RDKit
	0.17	chempirical lib
Exact Mass	125.047678464 g/mol	RDKit

NMR, IR, and Mass spectral data

Predicting NMR spectra...

10 ppm 9 8 7 6 5 4 3 2 1 0 ppm

Shift (ppm)	Multiplicity	Integration	Assignment

200 ppm 180 160 140 120 100 80 60 40 20 0 ppm

Shift (ppm)	DEPT	Assignment

Note: These NMR spectra are predicted computationally and may differ from experimental data. Predictions are based on chemical environment analysis.

Other compounds with formula C6H7NO2.