2-Amino-3-Nitropyridine

CAS: 4214-75-9 | C5H5N3O2

2D Structure

Loading 3D structure...

CAS Registry Number

4214-75-9

SMILES

Nc1ncccc1[N+](=O)[O-]

InChI Key

BPYHGTCRXDWOIQ-UHFFFAOYSA-N

InChI

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

Comprehensive physical and chemical properties

Property	Value	Source
Molecular Mass	139.11 g/mol	CAS Common Chemistry
	139.11399999999998 g/mol	RDKit
	139.114 g/mol	RDKit
Canonical SMILES	O=N(=O)C1=CC=CN=C1N	CAS Common Chemistry
InChI	InChI=1S/C5H5N3O2/c6-5-4(8(9)10)2-1-3-7-5/h1-3H,(H2,6,7)	CAS Common Chemistry
InChI Key	InChIKey=BPYHGTCRXDWOIQ-UHFFFAOYSA-N	CAS Common Chemistry
Melting Point	162 °C	CAS Common Chemistry
Name	2-Amino-3-nitropyridine	CAS Common Chemistry
Heavy Atom Count	10	RDKit
Hydrogen Bond Acceptors	4	RDKit
Hydrogen Bond Donors	1	RDKit
Rotatable Bonds	1	RDKit
Aromatic Ring Count	1	RDKit
Topological Polar Surface Area	82.05 Å²	RDKit
	76.68 Å²	chempirical lib
LogP	0.572	RDKit
Molar Refractivity	35.30380000000001 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.