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101871-99-2 | 1H-Pyrrole-2,5-dicarboxylic acid, 3-cyano-4-methyl-, 5-ethyl ester
CAS No: 101871-99-2 Catalog No: AG0005U4 MDL No:
Product Description
Catalog Number:
AG0005U4
Chemical Name:
1H-Pyrrole-2,5-dicarboxylic acid, 3-cyano-4-methyl-, 5-ethyl ester
CAS Number:
101871-99-2
Molecular Formula:
C10H9N2O4-
Molecular Weight:
221.1895
IUPAC Name:
3-cyano-5-ethoxycarbonyl-4-methyl-1H-pyrrole-2-carboxylic acid
InChI:
InChI=1S/C10H10N2O4/c1-3-16-10(15)7-5(2)6(4-11)8(12-7)9(13)14/h12H,3H2,1-2H3,(H,13,14)
InChI Key:
LLILTSNWYVVIME-UHFFFAOYSA-N
SMILES:
CCOC(=O)c1[nH]c(c(c1C)C#N)C(=O)[O-]
Properties
Complexity:
346
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
1
Defined Atom Stereocenter Count:
0
Defined Bond Stereocenter Count:
0
Exact Mass:
222.064g/mol
Formal Charge:
0
Heavy Atom Count:
16
Hydrogen Bond Acceptor Count:
5
Hydrogen Bond Donor Count:
2
Isotope Atom Count:
0
Molecular Weight:
222.2g/mol
Monoisotopic Mass:
222.064g/mol
Rotatable Bond Count:
4
Topological Polar Surface Area:
103A^2
Undefined Atom Stereocenter Count:
0
Undefined Bond Stereocenter Count:
0
XLogP3:
1.2
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