6-Nitro-2-Pyridinamine

CAS: 14916-63-3 | C5H5N3O2

2D Structure

Loading 3D structure...

CAS Registry Number

14916-63-3

SMILES

N=c1cccc([N+](=O)[O-])[nH]1

InChI Key

JMAGBGSWLILKOC-UHFFFAOYSA-N

InChI

InChI=1S/C5H5N3O2/c6-4-2-1-3-5(7-4)8(9)10/h1-3H,(H2,6,7)

Comprehensive physical and chemical properties

Property	Value	Source
Molecular Mass	139.11 g/mol	CAS Common Chemistry
	139.114 g/mol	RDKit
Canonical SMILES	O=N(=O)C1=NC(N)=CC=C1	CAS Common Chemistry
InChI	InChI=1S/C5H5N3O2/c6-4-2-1-3-5(7-4)8(9)10/h1-3H,(H2,6,7)	CAS Common Chemistry
InChI Key	InChIKey=JMAGBGSWLILKOC-UHFFFAOYSA-N	CAS Common Chemistry
Name	6-Nitro-2-pyridinamine	CAS Common Chemistry
Heavy Atom Count	10	RDKit
Hydrogen Bond Acceptors	3	RDKit
Hydrogen Bond Donors	2	RDKit
Rotatable Bonds	1	RDKit
Aromatic Ring Count	1	RDKit
Topological Polar Surface Area	82.78 Å²	RDKit
LogP	0.40237	RDKit
	0.4024	RDKit
Molar Refractivity	33.3018 cm³/mol	RDKit
Ring Count	1	RDKit
Formal Charge	0	RDKit
Fraction Csp3	0.0	RDKit
Exact Mass	139.0381764 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 C5H5N3O2.