1H-Pyrrole-1-Carboxylic Acid, Methyl Ester

CAS: 4277-63-8 | C6H7NO2

2D Structure

Loading 3D structure...

CAS Registry Number

4277-63-8

SMILES

COC(=O)n1cccc1

InChI Key

MORALDOSFHZOQS-UHFFFAOYSA-N

InChI

InChI=1S/C6H7NO2/c1-9-6(8)7-4-2-3-5-7/h2-5H,1H3

Comprehensive physical and chemical properties

Property	Value	Source
Molecular Mass	125.13 g/mol	CAS Common Chemistry
	125.12699999999997 g/mol	RDKit
	125.127 g/mol	RDKit
	126.135 g/mol	chempirical lib
Boiling Point	168-170 °C	CAS Common Chemistry
Canonical SMILES	O=C(OC)N1C=CC=C1	CAS Common Chemistry
InChI	InChI=1S/C6H7NO2/c1-9-6(8)7-4-2-3-5-7/h2-5H,1H3	CAS Common Chemistry
InChI Key	InChIKey=MORALDOSFHZOQS-UHFFFAOYSA-N	CAS Common Chemistry
Name	1H-Pyrrole-1-carboxylic acid, methyl ester	CAS Common Chemistry
Heavy Atom Count	9	RDKit
Hydrogen Bond Acceptors	3	RDKit
	2	RDKit
Hydrogen Bond Donors	0	RDKit
Rotatable Bonds	0	RDKit
Aromatic Ring Count	1	RDKit
Topological Polar Surface Area	31.23 Å²	RDKit
LogP	1.1025999999999998	RDKit
	1.1026	RDKit
Molar Refractivity	32.23499999999999 cm³/mol	RDKit
Ring Count	1	RDKit
Formal Charge	0	RDKit
Fraction Csp3	0.1667	RDKit
Exact Mass	125.047678464 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 C6H7NO2.