Home Carboxys 1H-Pyrrole-2-carboxylicacid,4-cyano-1-methyl-,methylester(9CI)

1H-Pyrrole-2-carboxylicacid,4-cyano-1-methyl-,methylester(9CI)

CAS No.:
40740-43-0
Catalog Number:
AG00CXZJ
Molecular Formula:
C8H8N2O2
Molecular Weight:
164.1613
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Product Description
Catalog Number:
AG00CXZJ
Chemical Name:
1H-Pyrrole-2-carboxylicacid,4-cyano-1-methyl-,methylester(9CI)
CAS Number:
40740-43-0
Molecular Formula:
C8H8N2O2
Molecular Weight:
164.1613
MDL Number:
MFCD13178586
IUPAC Name:
methyl 4-cyano-1-methylpyrrole-2-carboxylate
InChI:
InChI=1S/C8H8N2O2/c1-10-5-6(4-9)3-7(10)8(11)12-2/h3,5H,1-2H3
InChI Key:
HQBXXDPQBFVNEF-UHFFFAOYSA-N
SMILES:
Cn1cc(cc1C(=O)OC)C#N
Properties
Complexity:
231  
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
1  
Defined Atom Stereocenter Count:
0
Defined Bond Stereocenter Count:
0
Exact Mass:
164.059g/mol
Formal Charge:
0
Heavy Atom Count:
12  
Hydrogen Bond Acceptor Count:
3  
Hydrogen Bond Donor Count:
0
Isotope Atom Count:
0
Molecular Weight:
164.164g/mol
Monoisotopic Mass:
164.059g/mol
Rotatable Bond Count:
2  
Topological Polar Surface Area:
55A^2
Undefined Atom Stereocenter Count:
0
Undefined Bond Stereocenter Count:
0
XLogP3:
0.6  
Properties