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Home > Nitro Compounds > 64820-04-8
64820-04-8 | Heptanoic acid, 7-nitro-6-[(2-nitroethyl)thio]-, methyl ester
CAS No: 64820-04-8 Catalog No: AG00H5YX MDL No:
Product Description
Catalog Number:
AG00H5YX
Chemical Name:
Heptanoic acid, 7-nitro-6-[(2-nitroethyl)thio]-, methyl ester
CAS Number:
64820-04-8
Molecular Formula:
C10H18N2O6S
Molecular Weight:
294.3247
IUPAC Name:
methyl 7-nitro-6-(2-nitroethylsulfanyl)heptanoate
InChI:
InChI=1S/C10H18N2O6S/c1-18-10(13)5-3-2-4-9(8-12(16)17)19-7-6-11(14)15/h9H,2-8H2,1H3
InChI Key:
KYYHNDAOGNLVTG-UHFFFAOYSA-N
SMILES:
COC(=O)CCCCC(C[N+](=O)[O-])SCC[N+](=O)[O-]
Properties
Complexity:
301
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
1
Defined Atom Stereocenter Count:
0
Defined Bond Stereocenter Count:
0
Exact Mass:
294.089g/mol
Formal Charge:
0
Heavy Atom Count:
19
Hydrogen Bond Acceptor Count:
7
Hydrogen Bond Donor Count:
0
Isotope Atom Count:
0
Molecular Weight:
294.322g/mol
Monoisotopic Mass:
294.089g/mol
Rotatable Bond Count:
10
Topological Polar Surface Area:
143A^2
Undefined Atom Stereocenter Count:
1
Undefined Bond Stereocenter Count:
0
XLogP3:
1.4
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