3-Methoxy-2(1H)-Pyridinone

CAS: 20928-63-6 | C6H7NO2

2D Structure

Loading 3D structure...

CAS Registry Number

20928-63-6

SMILES

COc1cccnc1O

InChI Key

LKIMDXQLHFCXQF-UHFFFAOYSA-N

InChI

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

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=C1NC=CC=C1OC	CAS Common Chemistry
InChI	InChI=1S/C6H7NO2/c1-9-5-3-2-4-7-6(5)8/h2-4H,1H3,(H,7,8)	CAS Common Chemistry
InChI Key	InChIKey=LKIMDXQLHFCXQF-UHFFFAOYSA-N	CAS Common Chemistry
Name	3-Methoxy-2(1H)-pyridinone	CAS Common Chemistry
Heavy Atom Count	9	RDKit
Hydrogen Bond Acceptors	3	RDKit
Hydrogen Bond Donors	1	RDKit
Rotatable Bonds	1	RDKit
Aromatic Ring Count	1	RDKit
Topological Polar Surface Area	42.35 Å²	RDKit
	41.82 Å²	chempirical lib
LogP	0.7957999999999998	RDKit
	0.7958	RDKit
Molar Refractivity	32.453799999999994 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.