3-(9-chloro-6-oxo-5-azatricyclo[5.2.2.04,8]undeca-1,3,7,10-tetraen-5-yl)piperidine-2,6-dione

C15H11ClN2O3 — CID 175717452

IUPAC3-(9-chloro-6-oxo-5-azatricyclo[5.2.2.04,8]undeca-1,3,7,10-tetraen-5-yl)piperidine-2,6-dione
SMILESO=C1CCC(N2C(=O)C3=C4C2=CC=C(C=C3)C4Cl)C(=O)N1
InChIInChI=1S/C15H11ClN2O3/c16-13-7-1-3-8-12(13)9(4-2-7)18(15(8)21)10-5-6-11(19)17-14(10)20/h1-4,10,13H,5-6H2,(H,17,19,20)
InChIKeyWEWKWKLBSJNGKJ-UHFFFAOYSA-N
MW302.72 g/mol
LogP0.93
Rot. Bonds1

About 3-(9-chloro-6-oxo-5-azatricyclo[5.2.2.04,8]undeca-1,3,7,10-tetraen-5-yl)piperidine-2,6-dione

3-(9-chloro-6-oxo-5-azatricyclo[5.2.2.04,8]undeca-1,3,7,10-tetraen-5-yl)piperidine-2,6-dione (PubChem CID 175717452) has the molecular formula C15H11ClN2O3 and a molecular weight of 302.72 g/mol. Its IUPAC name is 3-(9-chloro-6-oxo-5-azatricyclo[5.2.2.04,8]undeca-1,3,7,10-tetraen-5-yl)piperidine-2,6-dione.

Molecular Properties

Compound Name3-(9-chloro-6-oxo-5-azatricyclo[5.2.2.04,8]undeca-1,3,7,10-tetraen-5-yl)piperidine-2,6-dione
PubChem CID175717452
Molecular FormulaC15H11ClN2O3
Molecular Weight302.72 g/mol
Exact Mass302.05
IUPAC Name3-(9-chloro-6-oxo-5-azatricyclo[5.2.2.04,8]undeca-1,3,7,10-tetraen-5-yl)piperidine-2,6-dione
SMILESO=C1CCC(N2C(=O)C3=C4C2=CC=C(C=C3)C4Cl)C(=O)N1
InChIInChI=1S/C15H11ClN2O3/c16-13-7-1-3-8-12(13)9(4-2-7)18(15(8)21)10-5-6-11(19)17-14(10)20/h1-4,10,13H,5-6H2,(H,17,19,20)
InChIKeyWEWKWKLBSJNGKJ-UHFFFAOYSA-N
XLogP0.93
TPSA66.48 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500302.72
LogP ≤ 50.93
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'phthalimide', 'substructure': 'N/A'}

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Related Compounds

2-(2,6-dioxo(115N)azinan-3-yl)isoindole-1,3-dione
CID 46898665
2-(2,6-dioxo(513C)azinan-3-yl)isoindole-1,3-dione
CID 46898587
2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione
CID 161120100
(6bS)-5-(2,6-dioxopiperidin-3-yl)-1a,6b-dihydrooxireno[2,3-e]isoindole-4,6-dione
CID 89112682
2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione;ethane
CID 91469620
2-(2,6-dioxopiperidin-3-yl)-6,6a-dihydro-5aH-cyclopropa[e]isoindole-1,3-dione;ethane;molecular hydrogen
CID 172587369
2-(2,6-dioxopiperidin-3-yl)-6-fluoro-4,5-dihydroisoindole-1,3-dione
CID 170979392
(3R)-3-(2,5-dioxopyrrolidin-1-yl)piperidine-2,6-dione
CID 121493318
2-(2,6-dioxopiperidin-3-yl)-6-methyl-6,7-dihydro-5H-cyclopenta[f]isoindole-1,3-dione
CID 170402784
7-(2,6-dioxopiperidin-3-yl)-3a,4,10,10a-tetrahydroisoindolo[5,6-f]isoindole-1,3,6,8-tetrone
CID 172549870
7-(2,6-dioxopiperidin-3-yl)pyrrolo[3,4-g]phthalazine-6,8-dione
CID 171588178
6-chloro-2-(2,6-dioxopiperidin-3-yl)pyrrolo[3,4-c]pyridine-1,3-dione
CID 155905642

Frequently Asked Questions

What is the IUPAC name of 3-(9-chloro-6-oxo-5-azatricyclo[5.2.2.04,8]undeca-1,3,7,10-tetraen-5-yl)piperidine-2,6-dione?
The IUPAC name of 3-(9-chloro-6-oxo-5-azatricyclo[5.2.2.04,8]undeca-1,3,7,10-tetraen-5-yl)piperidine-2,6-dione (CID 175717452) is 3-(9-chloro-6-oxo-5-azatricyclo[5.2.2.04,8]undeca-1,3,7,10-tetraen-5-yl)piperidine-2,6-dione.
What is the SMILES notation for 3-(9-chloro-6-oxo-5-azatricyclo[5.2.2.04,8]undeca-1,3,7,10-tetraen-5-yl)piperidine-2,6-dione?
The canonical SMILES for 3-(9-chloro-6-oxo-5-azatricyclo[5.2.2.04,8]undeca-1,3,7,10-tetraen-5-yl)piperidine-2,6-dione is O=C1CCC(N2C(=O)C3=C4C2=CC=C(C=C3)C4Cl)C(=O)N1.
What is the InChIKey of 3-(9-chloro-6-oxo-5-azatricyclo[5.2.2.04,8]undeca-1,3,7,10-tetraen-5-yl)piperidine-2,6-dione?
The InChIKey is WEWKWKLBSJNGKJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H11ClN2O3/c16-13-7-1-3-8-12(13)9(4-2-7)18(15(8)21)10-5-6-11(19)17-14(10)20/h1-4,10,13H,5-6H2,(H,17,19,20).
What are the key properties of 3-(9-chloro-6-oxo-5-azatricyclo[5.2.2.04,8]undeca-1,3,7,10-tetraen-5-yl)piperidine-2,6-dione?
3-(9-chloro-6-oxo-5-azatricyclo[5.2.2.04,8]undeca-1,3,7,10-tetraen-5-yl)piperidine-2,6-dione has a molecular weight of 302.72 g/mol, XLogP of 0.93, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(9-chloro-6-oxo-5-azatricyclo[5.2.2.04,8]undeca-1,3,7,10-tetraen-5-yl)piperidine-2,6-dione is sourced from PubChem (CID 175717452), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).