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Home > Nitro Compounds > 88311-39-1
88311-39-1 | 1,3-Cyclohexanedione, 2-(1-oxobutyl)-5-(2,4,6-trimethyl-3-nitrophenyl)-
CAS No: 88311-39-1 Catalog No: AG0048PP MDL No:
Product Description
Catalog Number:
AG0048PP
Chemical Name:
1,3-Cyclohexanedione, 2-(1-oxobutyl)-5-(2,4,6-trimethyl-3-nitrophenyl)-
CAS Number:
88311-39-1
Molecular Formula:
C19H23NO5
Molecular Weight:
345.3896
IUPAC Name:
2-butanoyl-5-(2,4,6-trimethyl-3-nitrophenyl)cyclohexane-1,3-dione
InChI:
InChI=1S/C19H23NO5/c1-5-6-14(21)18-15(22)8-13(9-16(18)23)17-10(2)7-11(3)19(12(17)4)20(24)25/h7,13,18H,5-6,8-9H2,1-4H3
InChI Key:
SAJWATYHRQQJSD-UHFFFAOYSA-N
SMILES:
CCCC(=O)C1C(=O)CC(CC1=O)c1c(C)cc(c(c1C)[N+](=O)[O-])C
Properties
Complexity:
549
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
1
Defined Atom Stereocenter Count:
0
Defined Bond Stereocenter Count:
0
Exact Mass:
345.158g/mol
Formal Charge:
0
Heavy Atom Count:
25
Hydrogen Bond Acceptor Count:
5
Hydrogen Bond Donor Count:
0
Isotope Atom Count:
0
Molecular Weight:
345.395g/mol
Monoisotopic Mass:
345.158g/mol
Rotatable Bond Count:
4
Topological Polar Surface Area:
97A^2
Undefined Atom Stereocenter Count:
0
Undefined Bond Stereocenter Count:
0
XLogP3:
3.1
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