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115698-89-0 | Propanedioic acid, 2-[hydroxy(2-nitrophenyl)methylene]-, 1,3-diethyl ester
CAS No: 115698-89-0 Catalog No: AG000GR1 MDL No:
Product Description
Catalog Number:
AG000GR1
Chemical Name:
Propanedioic acid, 2-[hydroxy(2-nitrophenyl)methylene]-, 1,3-diethyl ester
CAS Number:
115698-89-0
Molecular Formula:
C14H15NO7
Molecular Weight:
309.2714
IUPAC Name:
diethyl 2-[hydroxy-(2-nitrophenyl)methylidene]propanedioate
InChI:
InChI=1S/C14H15NO7/c1-3-21-13(17)11(14(18)22-4-2)12(16)9-7-5-6-8-10(9)15(19)20/h5-8,16H,3-4H2,1-2H3
InChI Key:
WMPDKPKAFGEMQI-UHFFFAOYSA-N
SMILES:
CCOC(=O)C(=C(c1ccccc1[N+](=O)[O-])O)C(=O)OCC
Properties
Complexity:
446
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
1
Defined Atom Stereocenter Count:
0
Defined Bond Stereocenter Count:
0
Exact Mass:
309.085g/mol
Formal Charge:
0
Heavy Atom Count:
22
Hydrogen Bond Acceptor Count:
7
Hydrogen Bond Donor Count:
1
Isotope Atom Count:
0
Molecular Weight:
309.274g/mol
Monoisotopic Mass:
309.085g/mol
Rotatable Bond Count:
7
Topological Polar Surface Area:
119A^2
Undefined Atom Stereocenter Count:
0
Undefined Bond Stereocenter Count:
0
XLogP3:
2.8
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