1 2D Structure

2D Structure

2 Identification

2.1 Computed Descriptors

2.1.1 IUPAC Name

1-(4,5-dinitro-10-azatricyclo[6.3.1.02,7]dodeca-2,4,6-trien-10-yl)ethanone

2.1.2 InChI

InChI=1S/C13H13N3O5/c1-7(17)14-5-8-2-9(6-14)11-4-13(16(20)21)12(15(18)19)3-10(8)11/h3-4,8-9H,2,5-6H2,1H3

2.1.3 InChI Key

PMNJLLZLMHRTJK-UHFFFAOYSA-N

2.1.4 Canonical SMILES

CC(=O)N1CC2CC(C1)C3=CC(=C(C=C23)[N+](=O)[O-])[N+](=O)[O-]

2.2 Synonyms

2.2.1 Depositor-Supplied Synonyms

1. 1213782-02-5

2. Ethanone, 1-(1,2,4,5-tetrahydro-7,8-dinitro-1,5-methano-3h-3-benzazepin-3-yl)-

3. 1-(4,5-dinitro-10-azatricyclo[6.3.1.02,7]dodeca-2,4,6-trien-10-yl)ethanone

4. Schembl14524430

5. Cs-b1772

6. Akos037650800

7. Cs-15331

8. C13293

2.3 Create Date

2008-07-07

3 Chemical and Physical Properties

Molecular Formula	C₁₃H₁₃N₃O₅
Molecular Weight	291.26 g/mol
XLogP3	1.1
Hydrogen Bond Donor Count	0
Hydrogen Bond Acceptor Count	5
Rotatable Bond Count	0
Exact Mass	g/mol
Monoisotopic Mass	g/mol
Topological Polar Surface Area	112
Heavy Atom Count	21
Formal Charge	0
Complexity	449
Isotope Atom Count	0
Defined Atom Stereocenter Count	0
Undefined Atom Stereocenter Count	2
Defined Bond Stereocenter Count	0
Undefined Bond Stereocenter Count	0
Covalently Bonded Unit Count	1

1-(7,8-Dinitro-1,2,4,5-tetrahydro-3H-1,5-methanobenzo[d]azepin-3-yl)ethan-1-one