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

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Also known as: 1213782-02-5, Ethanone, 1-(1,2,4,5-tetrahydro-7,8-dinitro-1,5-methano-3h-3-benzazepin-3-yl)-, 1-(4,5-dinitro-10-azatricyclo[6.3.1.02,7]dodeca-2,4,6-trien-10-yl)ethanone, Schembl14524430, Cs-b1772, Akos037650800
Molecular Formula
C13H13N3O5
Molecular Weight
291.26  g/mol
InChI Key
PMNJLLZLMHRTJK-UHFFFAOYSA-N

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

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

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 Weight 291.26 g/mol
Molecular Formula C13H13N3O5
XLogP31.1
Hydrogen Bond Donor Count0
Hydrogen Bond Acceptor Count5
Rotatable Bond Count0
Exact Mass g/mol
Monoisotopic Mass g/mol
Topological Polar Surface Area112
Heavy Atom Count21
Formal Charge0
Complexity449
Isotope Atom Count0
Defined Atom Stereocenter Count0
Undefined Atom Stereocenter Count2
Defined Bond Stereocenter Count0
Undefined Bond Stereocenter Count0
Covalently Bonded Unit Count1

BUILDING BLOCK

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