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26187-37-1 | 1H-Pyrrole-2-carboxylic acid, 3-cyano-4,5-dimethyl-
CAS No: 26187-37-1 Catalog No: AG002S4F MDL No:
Product Description
Catalog Number:
AG002S4F
Chemical Name:
1H-Pyrrole-2-carboxylic acid, 3-cyano-4,5-dimethyl-
CAS Number:
26187-37-1
Molecular Formula:
C8H8N2O2
Molecular Weight:
164.1613
IUPAC Name:
3-cyano-4,5-dimethyl-1H-pyrrole-2-carboxylic acid
InChI:
InChI=1S/C8H8N2O2/c1-4-5(2)10-7(8(11)12)6(4)3-9/h10H,1-2H3,(H,11,12)
InChI Key:
SEQLHYHCPZYJRX-UHFFFAOYSA-N
SMILES:
N#Cc1c(C)c([nH]c1C(=O)O)C
Properties
Complexity:
243
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:
2
Isotope Atom Count:
0
Molecular Weight:
164.164g/mol
Monoisotopic Mass:
164.059g/mol
Rotatable Bond Count:
1
Topological Polar Surface Area:
76.9A^2
Undefined Atom Stereocenter Count:
0
Undefined Bond Stereocenter Count:
0
XLogP3:
1.1
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