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Home > Nitro Compounds > 113597-40-3
113597-40-3 | 2-Propenoic acid, 2-nitro-3-[2-(tetrahydro-1,3-dimethyl-5-nitroso-2,6-dioxo-4(1H)-pyrimidinylidene)hydrazinyl]-, ethyl ester
CAS No: 113597-40-3 Catalog No: AG00093D MDL No:
Product Description
Catalog Number:
AG00093D
Chemical Name:
2-Propenoic acid, 2-nitro-3-[2-(tetrahydro-1,3-dimethyl-5-nitroso-2,6-dioxo-4(1H)-pyrimidinylidene)hydrazinyl]-, ethyl ester
CAS Number:
113597-40-3
Molecular Formula:
C11H14N6O7
Molecular Weight:
342.2649
IUPAC Name:
ethyl 3-[2-(1,3-dimethyl-5-nitroso-2,6-dioxo-1,3-diazinan-4-ylidene)hydrazinyl]-2-nitroprop-2-enoate
InChI:
InChI=1S/C11H14N6O7/c1-4-24-10(19)6(17(22)23)5-12-13-8-7(14-21)9(18)16(3)11(20)15(8)2/h5,7,12H,4H2,1-3H3
InChI Key:
KNWKWXGDPFKYHT-UHFFFAOYSA-N
SMILES:
CCOC(=O)C(=CNN=C1N(C)C(=O)N(C(=O)C1N=O)C)[N+](=O)[O-]
Properties
Complexity:
637
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
1
Defined Atom Stereocenter Count:
0
Defined Bond Stereocenter Count:
0
Exact Mass:
342.092g/mol
Formal Charge:
0
Heavy Atom Count:
24
Hydrogen Bond Acceptor Count:
10
Hydrogen Bond Donor Count:
1
Isotope Atom Count:
0
Molecular Weight:
342.268g/mol
Monoisotopic Mass:
342.092g/mol
Rotatable Bond Count:
5
Topological Polar Surface Area:
167A^2
Undefined Atom Stereocenter Count:
1
Undefined Bond Stereocenter Count:
2
XLogP3:
0.4
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