2-Methoxy-3-Nitro-5-(4,4,5,5-Tetramethyl-1,3,2-Dioxaborolan-2-Yl)Pyridine

CAS: 1083168-94-8 | C12H17BN2O5

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CAS Registry Number: 1083168-94-8

Molecular Formula: C12H17BN2O5

Molecular Mass: 280.09 g/mol

2-Methoxy-3-Nitro-5-(4,4,5,5-Tetramethyl-1,3,2-Dioxaborolan-2-Yl)Pyridine

Pyridine, 2-methoxy-3-nitro-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-

2-Methoxy-3-nitro-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyridine

COc1ncc(B2OC(C)(C)C(C)(C)O2)cc1[N+](=O)[O-]

InChI=1S/C12H17BN2O5/c1-11(2)12(3,4)20-13(19-11)8-6-9(15(16)17)10(18-5)14-7-8/h6-7H,1-5H3

NMR, IR, and Mass spectral data

1H NMR

13C NMR

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.

Comprehensive physical and chemical properties

Property	Value	Source
Molecular Mass	280.09 g/mol	CAS Common Chemistry
	280.089 g/mol	RDKit
	280.123052044 g/mol	RDKit
Canonical SMILES	O=N(=O)C1=CC(=CN=C1OC)B2OC(C)(C)C(O2)(C)C	CAS Common Chemistry
InChI	InChI=1S/C12H17BN2O5/c1-11(2)12(3,4)20-13(19-11)8-6-9(15(16)17)10(18-5)14-7-8/h6-7H,1-5H3	CAS Common Chemistry
InChI Key	InChIKey=XWXOPFXUTOQOSM-UHFFFAOYSA-N	CAS Common Chemistry
Name	2-Methoxy-3-nitro-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyridine	CAS Common Chemistry
Heavy Atom Count	20	RDKit
Hydrogen Bond Acceptors	6	RDKit
Hydrogen Bond Donors	0	RDKit
Rotatable Bonds	3	RDKit
Aromatic Ring Count	1	RDKit
Topological Polar Surface Area	83.72 Å²	RDKit
LogP	1.2975999999999994	RDKit
Molar Refractivity	73.15940000000003	RDKit