Taxonomic Classification

Taxonomy Tree

Kingdom	Organic compounds
Superclass	Organoheterocyclic compounds
Class	Pyrroles
Subclass	Pyrrole carboxylic acids and derivatives
Intermediate Tree Nodes	Not available
Direct Parent	Pyrrole carboxamides
Alternative Parents	N-methylpyrroles Heteroaromatic compounds Carboxylic acid hydrazides Azacyclic compounds Organopnictogen compounds Organooxygen compounds Organonitrogen compounds Organic oxides Hydrocarbon derivatives
Molecular Framework	Aromatic heteromonocyclic compounds
Substituents	Pyrrole-2-carboxamide - Substituted pyrrole - N-methylpyrrole - Heteroaromatic compound - Carboxylic acid hydrazide - Azacycle - Carboxylic acid derivative - Organic nitrogen compound - Organic oxygen compound - Organopnictogen compound - Organic oxide - Hydrocarbon derivative - Organooxygen compound - Organonitrogen compound - Aromatic heteromonocyclic compound
Description	This compound belongs to the class of organic compounds known as pyrrole carboxamides. These are heterocyclic compounds containing a pyrrole ring bearing a carboxamide.
External Descriptors	Not available
1. Djoumbou Feunang Y, Eisner R, Knox C, Chepelev L, Hastings J, Owen G, Fahy E, Steinbeck C, Subramanian S, Bolton E, Greiner R, and Wishart DS. ClassyFire: Automated Chemical Classification With A Comprehensive, Computable Taxonomy. Journal of Cheminformatics, 2016, 8:61. DOI: 10.1186/s13321-016-0174-y

3D Structure

Certificates（CoA,COO,BSE/TSE and Analysis Chart)

C of A & Other Certificates(BSE/TSE, COO):

Analytical Chart:

Chemical and Physical Properties

Melt Point(°C)	126-128°
Molecular Weight	139.160 g/mol
XLogP3	-0.500
Hydrogen Bond Donor Count	2
Hydrogen Bond Acceptor Count	2
Rotatable Bond Count	1
Exact Mass	139.075 Da
Monoisotopic Mass	139.075 Da
Topological Polar Surface Area	60.100 Å²
Heavy Atom Count	10
Formal Charge	0
Complexity	137.000
Isotope Atom Count	0
Defined Atom Stereocenter Count	0
Undefined Atom Stereocenter Count	0
Defined Bond Stereocenter Count	0
Undefined Bond Stereocenter Count	0
The total count of all stereochemical bonds	0
Covalently-Bonded Unit Count	1

Documents & Articles

Tags:

Solution Calculators

Determine the necessary mass, volume, or concentration for preparing a solution.

Determine the dilution needed to prepare a stock solution.

Reviews

Canonical Smiles	CN1C=CC=C1C(=O)NN
IUPAC Name	1-methylpyrrole-2-carbohydrazide
InChIKey	JPZLSTHDNAMYND-UHFFFAOYSA-N
INCHI	1S/C6H9N3O/c1-9-4-2-3-5(9)6(10)8-7/h2-4H,7H2,1H3,(H,8,10)
Isomeric SMILES	CN1C=CC=C1C(=O)NN
Molecular Weight	139.16
Reaxy-Rn	121023
Reaxys-RN_link_address	https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=121023&ln=

1-methyl-1H-pyrrole-2-carbohydrazide - Reagent grade , CAS No.113398-02-0

Specifications