1 2D Structure

2D Structure

2 Identification

2.1 Computed Descriptors

2.1.1 IUPAC Name

(2R,6S)-4-(4-nitronaphthalen-1-yl)-4-azatricyclo[5.2.2.02,6]undecane-3,5-dione

2.1.2 InChI

InChI=1S/C20H18N2O4/c23-19-17-11-5-6-12(8-7-11)18(17)20(24)21(19)15-9-10-16(22(25)26)14-4-2-1-3-13(14)15/h1-4,9-12,17-18H,5-8H2/t11?,12?,17-,18+

2.1.3 InChI Key

DEJXHCDDTLTVNB-RQRATOPWSA-N

2.1.4 Canonical SMILES

C1CC2CCC1C3C2C(=O)N(C3=O)C4=CC=C(C5=CC=CC=C54)[N+](=O)[O-]

2.1.5 Isomeric SMILES

C1CC2CCC1[C@H]3[C@@H]2C(=O)N(C3=O)C4=CC=C(C5=CC=CC=C54)[N+](=O)[O-]

2.2 Synonyms

2.2.1 Depositor-Supplied Synonyms

1. (3aalpha,4alpha,7alpha,7aalpha)- 3a,4,7,7a-tetrahydro-2-(4-nitro-1-naphthalenyl)-4,7-ethano-1h-isoindole-1,3(2h)-dione

2. Hyq

3. Db04709

4. (3ar,4r,7s,7as)-2-(4-nitronaphthalen-1-yl)hexahydro-1h-4,7-ethanoisoindole-1,3(2h)-dione

2.3 Create Date

2006-01-26

3 Chemical and Physical Properties

Molecular Formula	C₂₀H₁₈N₂O₄
Molecular Weight	350.4 g/mol
XLogP3	4.1
Hydrogen Bond Donor Count	0
Hydrogen Bond Acceptor Count	4
Rotatable Bond Count	1
Exact Mass	350.12665706 g/mol
Monoisotopic Mass	350.12665706 g/mol
Topological Polar Surface Area	83.2 Å²
Heavy Atom Count	26
Formal Charge	0
Complexity	606
Isotope Atom Count	0
Defined Atom Stereocenter Count	2
Undefined Atom Stereocenter Count	0
Defined Bond Stereocenter Count	0
Undefined Bond Stereocenter Count	0
Covalently Bonded Unit Count	1

Hyq