2-Methoxypyrazine

CAS: 3149-28-8 | C5H6N2O

2D Structure

Loading 3D structure...

CAS Registry Number

3149-28-8

SMILES

COc1cnccn1

InChI Key

WKSXRWSOSLGSTN-UHFFFAOYSA-N

InChI

InChI=1S/C5H6N2O/c1-8-5-4-6-2-3-7-5/h2-4H,1H3

Comprehensive physical and chemical properties

Property	Value	Source
Molecular Mass	110.12 g/mol	CAS Common Chemistry
	110.11599999999999 g/mol	RDKit
	110.116 g/mol	RDKit
Boiling Point	61 °C	CAS Common Chemistry
Canonical SMILES	N=1C=CN=C(OC)C1	CAS Common Chemistry
InChI	InChI=1S/C5H6N2O/c1-8-5-4-6-2-3-7-5/h2-4H,1H3	CAS Common Chemistry
InChI Key	InChIKey=WKSXRWSOSLGSTN-UHFFFAOYSA-N	CAS Common Chemistry
Name	2-Methoxypyrazine	CAS Common Chemistry
Heavy Atom Count	8	RDKit
Hydrogen Bond Acceptors	3	RDKit
Hydrogen Bond Donors	0	RDKit
Rotatable Bonds	1	RDKit
Aromatic Ring Count	1	RDKit
Topological Polar Surface Area	35.010000000000005 Å²	RDKit
	35.01 Å²	RDKit
	33.95 Å²	chempirical lib
LogP	0.48519999999999985	RDKit
	0.4852	RDKit
Molar Refractivity	28.583999999999996 cm³/mol	RDKit
Ring Count	1	RDKit
Formal Charge	0	RDKit
Fraction Csp3	0.2	RDKit
Exact Mass	110.048012812 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 C5H6N2O.