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129305-84-6 | 1H-Pyrrole-3-carboxylic acid, 4-amino-5-cyano-2-methyl-, methyl ester
CAS No: 129305-84-6 Catalog No: AG000Z20 MDL No:
Product Description
Catalog Number:
AG000Z20
Chemical Name:
1H-Pyrrole-3-carboxylic acid, 4-amino-5-cyano-2-methyl-, methyl ester
CAS Number:
129305-84-6
Molecular Formula:
C8H9N3O2
Molecular Weight:
179.1760
IUPAC Name:
methyl 4-amino-5-cyano-2-methyl-1H-pyrrole-3-carboxylate
InChI:
InChI=1S/C8H9N3O2/c1-4-6(8(12)13-2)7(10)5(3-9)11-4/h11H,10H2,1-2H3
InChI Key:
XFHJNEYKGKQFKK-UHFFFAOYSA-N
SMILES:
COC(=O)c1c(C)[nH]c(c1N)C#N
Properties
Complexity:
257
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
1
Defined Atom Stereocenter Count:
0
Defined Bond Stereocenter Count:
0
Exact Mass:
179.069g/mol
Formal Charge:
0
Heavy Atom Count:
13
Hydrogen Bond Acceptor Count:
4
Hydrogen Bond Donor Count:
2
Isotope Atom Count:
0
Molecular Weight:
179.179g/mol
Monoisotopic Mass:
179.069g/mol
Rotatable Bond Count:
2
Topological Polar Surface Area:
91.9A^2
Undefined Atom Stereocenter Count:
0
Undefined Bond Stereocenter Count:
0
XLogP3:
0.9
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