N-(4-Cyanophenyl)Glycine

CAS: 42288-26-6 | C9H8N2O2

2D Structure

Loading 3D structure...

CAS Registry Number

42288-26-6

SMILES

N#Cc1ccc(NCC(=O)O)cc1

InChI Key

KJRQMXRCZULRHF-UHFFFAOYSA-N

InChI

InChI=1S/C9H8N2O2/c10-5-7-1-3-8(4-2-7)11-6-9(12)13/h1-4,11H,6H2,(H,12,13)

Comprehensive physical and chemical properties

Property	Value	Source
Molecular Mass	176.18 g/mol	CAS Common Chemistry
	176.175 g/mol	RDKit
Canonical SMILES	N#CC1=CC=C(C=C1)NCC(=O)O	CAS Common Chemistry
InChI	InChI=1S/C9H8N2O2/c10-5-7-1-3-8(4-2-7)11-6-9(12)13/h1-4,11H,6H2,(H,12,13)	CAS Common Chemistry
InChI Key	InChIKey=KJRQMXRCZULRHF-UHFFFAOYSA-N	CAS Common Chemistry
Name	N-(4-Cyanophenyl)glycine	CAS Common Chemistry
Heavy Atom Count	13	RDKit
Hydrogen Bond Acceptors	3	RDKit
Hydrogen Bond Donors	2	RDKit
Rotatable Bonds	3	RDKit
Aromatic Ring Count	1	RDKit
Topological Polar Surface Area	73.12 Å²	RDKit
LogP	1.0547799999999998	RDKit
	1.0548	RDKit
Molar Refractivity	47.28250000000001 cm³/mol	RDKit
Ring Count	1	RDKit
Formal Charge	0	RDKit
Fraction Csp3	0.1111	RDKit
	0.11	chempirical lib
Exact Mass	176.058577496 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 C9H8N2O2.