6-Aminonicotinic Acid

CAS: 3167-49-5 | C6H6N2O2

2D Structure

Loading 3D structure...

CAS Registry Number

3167-49-5

SMILES

N=c1ccc(C(=O)O)c[nH]1

InChI Key

ZCIFWRHIEBXBOY-UHFFFAOYSA-N

InChI

InChI=1S/C6H6N2O2/c7-5-2-1-4(3-8-5)6(9)10/h1-3H,(H2,7,8)(H,9,10)

Comprehensive physical and chemical properties

Property	Value	Source
Molecular Mass	138.13 g/mol	CAS Common Chemistry
	138.12599999999998 g/mol	RDKit
	138.126 g/mol	RDKit
Canonical SMILES	O=C(O)C1=CN=C(N)C=C1	CAS Common Chemistry
InChI	InChI=1S/C6H6N2O2/c7-5-2-1-4(3-8-5)6(9)10/h1-3H,(H2,7,8)(H,9,10)	CAS Common Chemistry
InChI Key	InChIKey=ZCIFWRHIEBXBOY-UHFFFAOYSA-N	CAS Common Chemistry
Melting Point	312 °C	CAS Common Chemistry
Name	6-Aminonicotinic acid	CAS Common Chemistry
Heavy Atom Count	10	RDKit
Hydrogen Bond Acceptors	2	RDKit
Hydrogen Bond Donors	3	RDKit
Rotatable Bonds	1	RDKit
Aromatic Ring Count	1	RDKit
Topological Polar Surface Area	76.94 Å²	RDKit
LogP	0.19236999999999993	RDKit
	0.1924	RDKit
Molar Refractivity	33.60669999999999 cm³/mol	RDKit
Ring Count	1	RDKit
Formal Charge	0	RDKit
Fraction Csp3	0.0	RDKit
Exact Mass	138.042927432 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 C6H6N2O2.