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116383-74-5 | 1H-Pyrrole-3,4-dicarboxylic acid, 2-methyl-5-(2-pyridinyl)-, diethyl ester (9CI)
CAS No: 116383-74-5 Catalog No: AG000CDE MDL No:
Product Description
Catalog Number:
AG000CDE
Chemical Name:
1H-Pyrrole-3,4-dicarboxylic acid, 2-methyl-5-(2-pyridinyl)-, diethyl ester (9CI)
CAS Number:
116383-74-5
Molecular Formula:
C16H18N2O4
Molecular Weight:
302.3251
IUPAC Name:
diethyl 2-methyl-5-pyridin-2-yl-1H-pyrrole-3,4-dicarboxylate
InChI:
InChI=1S/C16H18N2O4/c1-4-21-15(19)12-10(3)18-14(11-8-6-7-9-17-11)13(12)16(20)22-5-2/h6-9,18H,4-5H2,1-3H3
InChI Key:
CAQGYWGCAJXPFT-UHFFFAOYSA-N
SMILES:
CCOC(=O)c1c([nH]c(c1C(=O)OCC)C)c1ccccn1
Properties
Complexity:
402
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
1
Defined Atom Stereocenter Count:
0
Defined Bond Stereocenter Count:
0
Exact Mass:
302.127g/mol
Formal Charge:
0
Heavy Atom Count:
22
Hydrogen Bond Acceptor Count:
5
Hydrogen Bond Donor Count:
1
Isotope Atom Count:
0
Molecular Weight:
302.33g/mol
Monoisotopic Mass:
302.127g/mol
Rotatable Bond Count:
7
Topological Polar Surface Area:
81.3A^2
Undefined Atom Stereocenter Count:
0
Undefined Bond Stereocenter Count:
0
XLogP3:
2.8
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