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Home > Nitro Compounds > 88311-53-9
88311-53-9 | 1,3-Cyclohexanedione, 5-(2,6-dimethyl-3-nitrophenyl)-2-(1-oxopropyl)-
CAS No: 88311-53-9 Catalog No: AG004852 MDL No:
Product Description
Catalog Number:
AG004852
Chemical Name:
1,3-Cyclohexanedione, 5-(2,6-dimethyl-3-nitrophenyl)-2-(1-oxopropyl)-
CAS Number:
88311-53-9
Molecular Formula:
C17H19NO5
Molecular Weight:
317.3365
IUPAC Name:
5-(2,6-dimethyl-3-nitrophenyl)-2-propanoylcyclohexane-1,3-dione
InChI:
InChI=1S/C17H19NO5/c1-4-13(19)17-14(20)7-11(8-15(17)21)16-9(2)5-6-12(10(16)3)18(22)23/h5-6,11,17H,4,7-8H2,1-3H3
InChI Key:
ODYNNVNWHOJTMP-UHFFFAOYSA-N
SMILES:
CCC(=O)C1C(=O)CC(CC1=O)c1c(C)ccc(c1C)[N+](=O)[O-]
Properties
Complexity:
506
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
1
Defined Atom Stereocenter Count:
0
Defined Bond Stereocenter Count:
0
Exact Mass:
317.126g/mol
Formal Charge:
0
Heavy Atom Count:
23
Hydrogen Bond Acceptor Count:
5
Hydrogen Bond Donor Count:
0
Isotope Atom Count:
0
Molecular Weight:
317.341g/mol
Monoisotopic Mass:
317.126g/mol
Rotatable Bond Count:
3
Topological Polar Surface Area:
97A^2
Undefined Atom Stereocenter Count:
0
Undefined Bond Stereocenter Count:
0
XLogP3:
2.4
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