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Home > Nitro Compounds > 813-90-1
813-90-1 | Heptanedioic acid,2-hydroxy-4,4-dinitro-, 1,7-dimethyl ester
CAS No: 813-90-1 Catalog No: AG0052PL MDL No:
Product Description
Catalog Number:
AG0052PL
Chemical Name:
Heptanedioic acid,2-hydroxy-4,4-dinitro-, 1,7-dimethyl ester
CAS Number:
813-90-1
Molecular Formula:
C9H14N2O9
Molecular Weight:
294.2155
IUPAC Name:
dimethyl 2-hydroxy-4,4-dinitroheptanedioate
InChI:
InChI=1S/C9H14N2O9/c1-19-7(13)3-4-9(10(15)16,11(17)18)5-6(12)8(14)20-2/h6,12H,3-5H2,1-2H3
InChI Key:
UJIAPSGLWBJOJA-UHFFFAOYSA-N
SMILES:
COC(=O)CCC([N+](=O)[O-])([N+](=O)[O-])CC(C(=O)OC)O
NSC Number:
78889
Properties
Complexity:
383
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
1
Defined Atom Stereocenter Count:
0
Defined Bond Stereocenter Count:
0
Exact Mass:
294.07g/mol
Formal Charge:
0
Heavy Atom Count:
20
Hydrogen Bond Acceptor Count:
9
Hydrogen Bond Donor Count:
1
Isotope Atom Count:
0
Molecular Weight:
294.216g/mol
Monoisotopic Mass:
294.07g/mol
Rotatable Bond Count:
8
Topological Polar Surface Area:
165A^2
Undefined Atom Stereocenter Count:
1
Undefined Bond Stereocenter Count:
0
XLogP3:
-0.2
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