6-[(2,7-dioxo-3-azatricyclo[4.1.0.01,3]heptan-6-yl)diazenyl]-3-azatricyclo[4.1.0.01,3]heptane-2,7-dione

C12H8N4O4 — CID 139652017

IUPAC6-[(2,7-dioxo-3-azatricyclo[4.1.0.01,3]heptan-6-yl)diazenyl]-3-azatricyclo[4.1.0.01,3]heptane-2,7-dione
SMILESO=C1N2CCC3(/N=N/C45CCN6C(=O)C64C5=O)C(=O)C123
InChIInChI=1S/C12H8N4O4/c17-5-9(1-3-15-7(19)11(5,9)15)13-14-10-2-4-16-8(20)12(10,16)6(10)18/h1-4H2/b14-13+
InChIKeyJGSNPMDFYWBVCI-BUHFOSPRSA-N
MW272.22 g/mol
LogP-1.95
Rot. Bonds2

About 6-[(2,7-dioxo-3-azatricyclo[4.1.0.01,3]heptan-6-yl)diazenyl]-3-azatricyclo[4.1.0.01,3]heptane-2,7-dione

6-[(2,7-dioxo-3-azatricyclo[4.1.0.01,3]heptan-6-yl)diazenyl]-3-azatricyclo[4.1.0.01,3]heptane-2,7-dione (PubChem CID 139652017) has the molecular formula C12H8N4O4 and a molecular weight of 272.22 g/mol. Its IUPAC name is 6-[(2,7-dioxo-3-azatricyclo[4.1.0.01,3]heptan-6-yl)diazenyl]-3-azatricyclo[4.1.0.01,3]heptane-2,7-dione.

Molecular Properties

Compound Name6-[(2,7-dioxo-3-azatricyclo[4.1.0.01,3]heptan-6-yl)diazenyl]-3-azatricyclo[4.1.0.01,3]heptane-2,7-dione
PubChem CID139652017
Molecular FormulaC12H8N4O4
Molecular Weight272.22 g/mol
Exact Mass272.05
IUPAC Name6-[(2,7-dioxo-3-azatricyclo[4.1.0.01,3]heptan-6-yl)diazenyl]-3-azatricyclo[4.1.0.01,3]heptane-2,7-dione
SMILESO=C1N2CCC3(/N=N/C45CCN6C(=O)C64C5=O)C(=O)C123
InChIInChI=1S/C12H8N4O4/c17-5-9(1-3-15-7(19)11(5,9)15)13-14-10-2-4-16-8(20)12(10,16)6(10)18/h1-4H2/b14-13+
InChIKeyJGSNPMDFYWBVCI-BUHFOSPRSA-N
XLogP-1.95
TPSA99.02 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500272.22
LogP ≤ 5-1.95
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', 'substructure': 'N/A'}, {'alert_name': 'Three-membered_heterocycle', 'substructure': 'N/A'}

Analyze 6-[(2,7-dioxo-3-azatricyclo[4.1.0.01,3]heptan-6-yl)diazenyl]-3-azatricyclo[4.1.0.01,3]heptane-2,7-dione with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

1-methyl-3,3-di(propan-2-yl)pyrrolidin-2-one
CID 150766000
(8aS)-8a-methyl-1-methylidenespiro[2,6,7,8-tetrahydropyrrolo[1,2-a]pyrazine-3,1'-cyclopentane]-4-one
CID 70671242
5,5-dimethyl-3-[2-[3-(methylamino)pyrrolidin-1-yl]ethyl]imidazolidine-2,4-dione;hydrochloride
CID 119905680
3-(2-piperidin-1-ylethyl)-1,3-diazaspiro[4.4]nonan-4-one
CID 83246101
(3R)-3-ethynyl-3-hydroxy-1-(2,2,2-trifluoroethyl)pyrrolidin-2-one
CID 155340313
3-[2-[3-(aminomethyl)-3-methylpyrrolidin-1-yl]ethyl]-5,5-dimethylimidazolidine-2,4-dione;hydrochloride
CID 120772406
6-methyl-1,2-dioxa-6-azaspiro[2.4]heptan-7-one
CID 139769508
CID 171818916
CID 171818916
5,5-dimethyl-3-[2-(4-phenylpiperidin-1-yl)ethyl]imidazolidine-2,4-dione
CID 56811818
5,5-dimethyl-3-(4-morpholin-4-ylphenyl)imidazolidine-2,4-dione
CID 69342956
3,3-dimethyl-1-(1-methylcyclopentyl)piperazine-2,5-dione
CID 64973685
(8aR)-8a-hydroxy-3,4-dihydro-1H-pyrrolo[2,1-c][1,4]oxazin-6-one
CID 93495867

Frequently Asked Questions

What is the IUPAC name of 6-[(2,7-dioxo-3-azatricyclo[4.1.0.01,3]heptan-6-yl)diazenyl]-3-azatricyclo[4.1.0.01,3]heptane-2,7-dione?
The IUPAC name of 6-[(2,7-dioxo-3-azatricyclo[4.1.0.01,3]heptan-6-yl)diazenyl]-3-azatricyclo[4.1.0.01,3]heptane-2,7-dione (CID 139652017) is 6-[(2,7-dioxo-3-azatricyclo[4.1.0.01,3]heptan-6-yl)diazenyl]-3-azatricyclo[4.1.0.01,3]heptane-2,7-dione.
What is the SMILES notation for 6-[(2,7-dioxo-3-azatricyclo[4.1.0.01,3]heptan-6-yl)diazenyl]-3-azatricyclo[4.1.0.01,3]heptane-2,7-dione?
The canonical SMILES for 6-[(2,7-dioxo-3-azatricyclo[4.1.0.01,3]heptan-6-yl)diazenyl]-3-azatricyclo[4.1.0.01,3]heptane-2,7-dione is O=C1N2CCC3(/N=N/C45CCN6C(=O)C64C5=O)C(=O)C123.
What is the InChIKey of 6-[(2,7-dioxo-3-azatricyclo[4.1.0.01,3]heptan-6-yl)diazenyl]-3-azatricyclo[4.1.0.01,3]heptane-2,7-dione?
The InChIKey is JGSNPMDFYWBVCI-BUHFOSPRSA-N. The full InChI is InChI=1S/C12H8N4O4/c17-5-9(1-3-15-7(19)11(5,9)15)13-14-10-2-4-16-8(20)12(10,16)6(10)18/h1-4H2/b14-13+.
What are the key properties of 6-[(2,7-dioxo-3-azatricyclo[4.1.0.01,3]heptan-6-yl)diazenyl]-3-azatricyclo[4.1.0.01,3]heptane-2,7-dione?
6-[(2,7-dioxo-3-azatricyclo[4.1.0.01,3]heptan-6-yl)diazenyl]-3-azatricyclo[4.1.0.01,3]heptane-2,7-dione has a molecular weight of 272.22 g/mol, XLogP of -1.95, 2 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[(2,7-dioxo-3-azatricyclo[4.1.0.01,3]heptan-6-yl)diazenyl]-3-azatricyclo[4.1.0.01,3]heptane-2,7-dione is sourced from PubChem (CID 139652017), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).