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Home > Nitro Compounds > 136869-42-6
136869-42-6 | 2,5-Cyclohexadiene-1,4-dione, 2,3,5-trimethyl-6-(nitromethyl)-
CAS No: 136869-42-6 Catalog No: AG0012I7 MDL No:
Product Description
Catalog Number:
AG0012I7
Chemical Name:
2,5-Cyclohexadiene-1,4-dione, 2,3,5-trimethyl-6-(nitromethyl)-
CAS Number:
136869-42-6
Molecular Formula:
C10H11NO4
Molecular Weight:
209.1986
IUPAC Name:
2,3,5-trimethyl-6-(nitromethyl)cyclohexa-2,5-diene-1,4-dione
InChI:
InChI=1S/C10H11NO4/c1-5-6(2)10(13)8(4-11(14)15)7(3)9(5)12/h4H2,1-3H3
InChI Key:
SHFQSICMYAAVCL-UHFFFAOYSA-N
SMILES:
[O-][N+](=O)CC1=C(C)C(=O)C(=C(C1=O)C)C
Properties
Complexity:
423
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
1
Defined Atom Stereocenter Count:
0
Defined Bond Stereocenter Count:
0
Exact Mass:
209.069g/mol
Formal Charge:
0
Heavy Atom Count:
15
Hydrogen Bond Acceptor Count:
4
Hydrogen Bond Donor Count:
0
Isotope Atom Count:
0
Molecular Weight:
209.201g/mol
Monoisotopic Mass:
209.069g/mol
Rotatable Bond Count:
1
Topological Polar Surface Area:
80A^2
Undefined Atom Stereocenter Count:
0
Undefined Bond Stereocenter Count:
0
XLogP3:
0.9
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