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Home > Nitro Compounds > 7500-46-1
7500-46-1 | Cyclohexanone, 2,2,6-trimethyl-6-[(4-nitrobenzoyl)oxy]-
CAS No: 7500-46-1 Catalog No: AG0057D0 MDL No:
Product Description
Catalog Number:
AG0057D0
Chemical Name:
Cyclohexanone, 2,2,6-trimethyl-6-[(4-nitrobenzoyl)oxy]-
CAS Number:
7500-46-1
Molecular Formula:
C16H19NO5
Molecular Weight:
305.3258
IUPAC Name:
(1,3,3-trimethyl-2-oxocyclohexyl) 4-nitrobenzoate
InChI:
InChI=1S/C16H19NO5/c1-15(2)9-4-10-16(3,14(15)19)22-13(18)11-5-7-12(8-6-11)17(20)21/h5-8H,4,9-10H2,1-3H3
InChI Key:
CZTVVTHRNPMHFL-UHFFFAOYSA-N
SMILES:
O=C(c1ccc(cc1)[N+](=O)[O-])OC1(C)CCCC(C1=O)(C)C
NSC Number:
401672
Properties
Complexity:
473
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
1
Defined Atom Stereocenter Count:
0
Defined Bond Stereocenter Count:
0
Exact Mass:
305.126g/mol
Formal Charge:
0
Heavy Atom Count:
22
Hydrogen Bond Acceptor Count:
5
Hydrogen Bond Donor Count:
0
Isotope Atom Count:
0
Molecular Weight:
305.33g/mol
Monoisotopic Mass:
305.126g/mol
Rotatable Bond Count:
3
Topological Polar Surface Area:
89.2A^2
Undefined Atom Stereocenter Count:
1
Undefined Bond Stereocenter Count:
0
XLogP3:
3.4
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