1-(4-Methoxyphenyl)-1H-Imidazole

CAS: 10040-95-6 | C10H10N2O

2D Structure

Loading 3D structure...

CAS Registry Number

10040-95-6

SMILES

COc1ccc(-n2ccnc2)cc1

InChI Key

XNLOIFUGGCCEQX-UHFFFAOYSA-N

InChI

InChI=1S/C10H10N2O/c1-13-10-4-2-9(3-5-10)12-7-6-11-8-12/h2-8H,1H3

Comprehensive physical and chemical properties

Property	Value	Source
Molecular Mass	174.20 g/mol	CAS Common Chemistry
	174.203 g/mol	RDKit
	175.211 g/mol	chempirical lib
Canonical SMILES	N=1C=CN(C1)C2=CC=C(OC)C=C2	CAS Common Chemistry
InChI	InChI=1S/C10H10N2O/c1-13-10-4-2-9(3-5-10)12-7-6-11-8-12/h2-8H,1H3	CAS Common Chemistry
InChI Key	InChIKey=XNLOIFUGGCCEQX-UHFFFAOYSA-N	CAS Common Chemistry
Melting Point	60-61 °C	CAS Common Chemistry
Name	1-(4-Methoxyphenyl)-1H-imidazole	CAS Common Chemistry
Heavy Atom Count	13	RDKit
Hydrogen Bond Acceptors	3	RDKit
	2	RDKit
Hydrogen Bond Donors	0	RDKit
Rotatable Bonds	2	RDKit
Aromatic Ring Count	2	RDKit
Topological Polar Surface Area	27.05 Å²	RDKit
LogP	1.8808999999999998	RDKit
	1.8809	RDKit
Molar Refractivity	50.11600000000003 cm³/mol	RDKit
Ring Count	2	RDKit
Formal Charge	0	RDKit
Fraction Csp3	0.1	RDKit
Exact Mass	174.07931294 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 C10H10N2O.