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Home > Nitro Compounds > 100871-24-7
100871-24-7 | Propanedioic acid, 2-[(4-hydroxy-3,5-dinitrophenyl)methylene]-, 1,3-diethyl ester
CAS No: 100871-24-7 Catalog No: AG00032N MDL No:
Product Description
Catalog Number:
AG00032N
Chemical Name:
Propanedioic acid, 2-[(4-hydroxy-3,5-dinitrophenyl)methylene]-, 1,3-diethyl ester
CAS Number:
100871-24-7
Molecular Formula:
C14H14N2O9
Molecular Weight:
354.2690
IUPAC Name:
diethyl 2-[(4-hydroxy-3,5-dinitrophenyl)methylidene]propanedioate
InChI:
InChI=1S/C14H14N2O9/c1-3-24-13(18)9(14(19)25-4-2)5-8-6-10(15(20)21)12(17)11(7-8)16(22)23/h5-7,17H,3-4H2,1-2H3
InChI Key:
IRJRNQXNFZMEDB-UHFFFAOYSA-N
SMILES:
CCOC(=O)C(=Cc1cc([N+](=O)[O-])c(c(c1)[N+](=O)[O-])O)C(=O)OCC
Properties
Complexity:
520
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
1
Defined Atom Stereocenter Count:
0
Defined Bond Stereocenter Count:
0
Exact Mass:
354.07g/mol
Formal Charge:
0
Heavy Atom Count:
25
Hydrogen Bond Acceptor Count:
9
Hydrogen Bond Donor Count:
1
Isotope Atom Count:
0
Molecular Weight:
354.271g/mol
Monoisotopic Mass:
354.07g/mol
Rotatable Bond Count:
7
Topological Polar Surface Area:
165A^2
Undefined Atom Stereocenter Count:
0
Undefined Bond Stereocenter Count:
0
XLogP3:
2.9
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