2-Methoxypyridine

CAS: 1628-89-3 | C6H7NO

2D Structure

Loading 3D structure...

CAS Registry Number

1628-89-3

SMILES

COc1ccccn1

InChI Key

IWTFOFMTUOBLHG-UHFFFAOYSA-N

InChI

InChI=1S/C6H7NO/c1-8-6-4-2-3-5-7-6/h2-5H,1H3

Comprehensive physical and chemical properties

Property	Value	Source
Molecular Mass	109.13 g/mol	CAS Common Chemistry
	109.12799999999999 g/mol	RDKit
	109.128 g/mol	RDKit
Density	1.04 g/cm³	CAS Common Chemistry
	1.041 g/cm3 @ 25 °C	CAS Common Chemistry
Boiling Point	142 °C	CAS Common Chemistry
Canonical SMILES	N=1C=CC=CC1OC	CAS Common Chemistry
InChI	InChI=1S/C6H7NO/c1-8-6-4-2-3-5-7-6/h2-5H,1H3	CAS Common Chemistry
InChI Key	InChIKey=IWTFOFMTUOBLHG-UHFFFAOYSA-N	CAS Common Chemistry
Name	2-Methoxypyridine	CAS Common Chemistry
Heavy Atom Count	8	RDKit
Hydrogen Bond Acceptors	2	RDKit
Hydrogen Bond Donors	0	RDKit
Rotatable Bonds	1	RDKit
Aromatic Ring Count	1	RDKit
Topological Polar Surface Area	22.12 Å²	RDKit
	21.59 Å²	chempirical lib
LogP	1.0901999999999998	RDKit
	1.0902	RDKit
Molar Refractivity	30.78899999999999 cm³/mol	RDKit
Ring Count	1	RDKit
Formal Charge	0	RDKit
Fraction Csp3	0.1667	RDKit
	0.17	chempirical lib
Exact Mass	109.052763844 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 C6H7NO.