5-Methylnicotinic Acid

CAS: 3222-49-9 | C7H7NO2

2D Structure

Loading 3D structure...

CAS Registry Number

3222-49-9

SMILES

Cc1cncc(C(=O)O)c1

InChI Key

DJDHHXDFKSLEQY-UHFFFAOYSA-N

InChI

InChI=1S/C7H7NO2/c1-5-2-6(7(9)10)4-8-3-5/h2-4H,1H3,(H,9,10)

Comprehensive physical and chemical properties

Property	Value	Source
Molecular Mass	137.14 g/mol	CAS Common Chemistry
	137.13799999999998 g/mol	RDKit
	137.138 g/mol	RDKit
Canonical SMILES	O=C(O)C1=CN=CC(=C1)C	CAS Common Chemistry
InChI	InChI=1S/C7H7NO2/c1-5-2-6(7(9)10)4-8-3-5/h2-4H,1H3,(H,9,10)	CAS Common Chemistry
InChI Key	InChIKey=DJDHHXDFKSLEQY-UHFFFAOYSA-N	CAS Common Chemistry
Melting Point	215 °C	CAS Common Chemistry
Name	5-Methylnicotinic acid	CAS Common Chemistry
Heavy Atom Count	10	RDKit
Hydrogen Bond Acceptors	2	RDKit
Hydrogen Bond Donors	1	RDKit
Rotatable Bonds	1	RDKit
Aromatic Ring Count	1	RDKit
Topological Polar Surface Area	50.19 Å²	RDKit
	49.66 Å²	chempirical lib
LogP	1.08822	RDKit
	1.0882	RDKit
Molar Refractivity	35.933299999999996 cm³/mol	RDKit
Ring Count	1	RDKit
Formal Charge	0	RDKit
Fraction Csp3	0.1429	RDKit
	0.14	chempirical lib
Exact Mass	137.047678464 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 C7H7NO2.