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Home > Nitro Compounds > 78198-10-4
78198-10-4 | 2-Propenoic acid, 2-methyl-, 2-[(3,5-dinitrobenzoyl)oxy]ethyl ester
CAS No: 78198-10-4 Catalog No: AG005D22 MDL No:
Product Description
Catalog Number:
AG005D22
Chemical Name:
2-Propenoic acid, 2-methyl-, 2-[(3,5-dinitrobenzoyl)oxy]ethyl ester
CAS Number:
78198-10-4
Molecular Formula:
C13H12N2O8
Molecular Weight:
324.2430
IUPAC Name:
2-(2-methylprop-2-enoyloxy)ethyl 3,5-dinitrobenzoate
InChI:
InChI=1S/C13H12N2O8/c1-8(2)12(16)22-3-4-23-13(17)9-5-10(14(18)19)7-11(6-9)15(20)21/h5-7H,1,3-4H2,2H3
InChI Key:
PUOIRWDPECROBN-UHFFFAOYSA-N
SMILES:
O=C(c1cc(cc(c1)[N+](=O)[O-])[N+](=O)[O-])OCCOC(=O)C(=C)C
Properties
Complexity:
485
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
1
Defined Atom Stereocenter Count:
0
Defined Bond Stereocenter Count:
0
Exact Mass:
324.059g/mol
Formal Charge:
0
Heavy Atom Count:
23
Hydrogen Bond Acceptor Count:
8
Hydrogen Bond Donor Count:
0
Isotope Atom Count:
0
Molecular Weight:
324.245g/mol
Monoisotopic Mass:
324.059g/mol
Rotatable Bond Count:
7
Topological Polar Surface Area:
144A^2
Undefined Atom Stereocenter Count:
0
Undefined Bond Stereocenter Count:
0
XLogP3:
2.3
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