1,4-Diethoxy-2-Nitrobenzene

CAS: 119-23-3 | C10H13NO4

2D Structure

Loading 3D structure...

CAS Registry Number

119-23-3

SMILES

CCOc1ccc(OCC)c([N+](=O)[O-])c1

InChI Key

AUCRWWWSFGZHBK-UHFFFAOYSA-N

InChI

InChI=1S/C10H13NO4/c1-3-14-8-5-6-10(15-4-2)9(7-8)11(12)13/h5-7H,3-4H2,1-2H3

Comprehensive physical and chemical properties

Property	Value	Source
Molecular Mass	211.22 g/mol	CAS Common Chemistry
	211.21699999999998 g/mol	RDKit
	211.217 g/mol	RDKit
Canonical SMILES	O=N(=O)C1=CC(OCC)=CC=C1OCC	CAS Common Chemistry
InChI	InChI=1S/C10H13NO4/c1-3-14-8-5-6-10(15-4-2)9(7-8)11(12)13/h5-7H,3-4H2,1-2H3	CAS Common Chemistry
InChI Key	InChIKey=AUCRWWWSFGZHBK-UHFFFAOYSA-N	CAS Common Chemistry
Melting Point	-49 °C	CAS Common Chemistry
Name	1,4-Diethoxy-2-nitrobenzene	CAS Common Chemistry
Heavy Atom Count	15	RDKit
Hydrogen Bond Acceptors	4	RDKit
Hydrogen Bond Donors	0	RDKit
Rotatable Bonds	5	RDKit
Aromatic Ring Count	1	RDKit
Topological Polar Surface Area	61.599999999999994 Å²	RDKit
	61.6 Å²	RDKit
	56.76 Å²	chempirical lib
LogP	2.3922	RDKit
Molar Refractivity	55.434400000000025 cm³/mol	RDKit
Ring Count	1	RDKit
Formal Charge	0	RDKit
Fraction Csp3	0.4	RDKit
Exact Mass	211.084457896 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 C10H13NO4.