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100796-79-0 | Propanedioic acid, 2-(1H-benzotriazol-1-ylimino)-, 1,3-diethyl ester
CAS No: 100796-79-0 Catalog No: AG0002W6 MDL No:
Product Description
Catalog Number:
AG0002W6
Chemical Name:
Propanedioic acid, 2-(1H-benzotriazol-1-ylimino)-, 1,3-diethyl ester
CAS Number:
100796-79-0
Molecular Formula:
C13H14N4O4
Molecular Weight:
290.2747
IUPAC Name:
diethyl 2-(benzotriazol-1-ylimino)propanedioate
InChI:
InChI=1S/C13H14N4O4/c1-3-20-12(18)11(13(19)21-4-2)15-17-10-8-6-5-7-9(10)14-16-17/h5-8H,3-4H2,1-2H3
InChI Key:
HQLKNISWSLQKRF-UHFFFAOYSA-N
SMILES:
CCOC(=O)C(=Nn1nnc2c1cccc2)C(=O)OCC
Properties
Complexity:
406
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
1
Defined Atom Stereocenter Count:
0
Defined Bond Stereocenter Count:
0
Exact Mass:
290.102g/mol
Formal Charge:
0
Heavy Atom Count:
21
Hydrogen Bond Acceptor Count:
7
Hydrogen Bond Donor Count:
0
Isotope Atom Count:
0
Molecular Weight:
290.279g/mol
Monoisotopic Mass:
290.102g/mol
Rotatable Bond Count:
7
Topological Polar Surface Area:
95.7A^2
Undefined Atom Stereocenter Count:
0
Undefined Bond Stereocenter Count:
0
XLogP3:
2.5
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