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16675-69-7 | 2-Butanone, 4-(7,8-dihydro-8-hydroxy-1,3-dioxolo[4,5-g]isoquinolin-6(5H)-yl)-, compd. with 2,4,6-trinitrophenol (1:1)
CAS No: 16675-69-7 Catalog No: AG001WXE MDL No:
Product Description
Catalog Number:
AG001WXE
Chemical Name:
2-Butanone, 4-(7,8-dihydro-8-hydroxy-1,3-dioxolo[4,5-g]isoquinolin-6(5H)-yl)-, compd. with 2,4,6-trinitrophenol (1:1)
CAS Number:
16675-69-7
Molecular Formula:
C20H20N4O11
Molecular Weight:
492.3930
IUPAC Name:
4-(8-hydroxy-7,8-dihydro-5H-[1,3]dioxolo[4,5-g]isoquinolin-6-yl)butan-2-one;2,4,6-trinitrophenol
InChI:
InChI=1S/C14H17NO4.C6H3N3O7/c1-9(16)2-3-15-6-10-4-13-14(19-8-18-13)5-11(10)12(17)7-15;10-6-4(8(13)14)1-3(7(11)12)2-5(6)9(15)16/h4-5,12,17H,2-3,6-8H2,1H3;1-2,10H
InChI Key:
ORFXNZHAIDCRKO-UHFFFAOYSA-N
SMILES:
[O-][N+](=O)c1cc([N+](=O)[O-])c(c(c1)[N+](=O)[O-])O.CC(=O)CCN1CC(O)c2c(C1)cc1c(c2)OCO1
NSC Number:
131694
Properties
Complexity:
640
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
2
Defined Atom Stereocenter Count:
0
Defined Bond Stereocenter Count:
0
Exact Mass:
492.113g/mol
Formal Charge:
0
Heavy Atom Count:
35
Hydrogen Bond Acceptor Count:
12
Hydrogen Bond Donor Count:
2
Isotope Atom Count:
0
Molecular Weight:
492.397g/mol
Monoisotopic Mass:
492.113g/mol
Rotatable Bond Count:
3
Topological Polar Surface Area:
217A^2
Undefined Atom Stereocenter Count:
1
Undefined Bond Stereocenter Count:
0
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