2-(2,6-dioxopiperidin-3-yl)-1-oxo-3,5,6,7-tetrahydrocyclopenta[f]isoindole-6-carbaldehyde

C17H16N2O4 — CID 164920140

IUPAC2-(2,6-dioxopiperidin-3-yl)-1-oxo-3,5,6,7-tetrahydrocyclopenta[f]isoindole-6-carbaldehyde
SMILESO=CC1Cc2cc3c(cc2C1)C(=O)N(C1CCC(=O)NC1=O)C3
InChIInChI=1S/C17H16N2O4/c20-8-9-3-10-5-12-7-19(14-1-2-15(21)18-16(14)22)17(23)13(12)6-11(10)4-9/h5-6,8-9,14H,1-4,7H2,(H,18,21,22)
InChIKeyNMSXQJMYCXSRKI-UHFFFAOYSA-N
MW312.33 g/mol
LogP0.36
Rot. Bonds2

About 2-(2,6-dioxopiperidin-3-yl)-1-oxo-3,5,6,7-tetrahydrocyclopenta[f]isoindole-6-carbaldehyde

2-(2,6-dioxopiperidin-3-yl)-1-oxo-3,5,6,7-tetrahydrocyclopenta[f]isoindole-6-carbaldehyde (PubChem CID 164920140) has the molecular formula C17H16N2O4 and a molecular weight of 312.33 g/mol. Its IUPAC name is 2-(2,6-dioxopiperidin-3-yl)-1-oxo-3,5,6,7-tetrahydrocyclopenta[f]isoindole-6-carbaldehyde.

Molecular Properties

Compound Name2-(2,6-dioxopiperidin-3-yl)-1-oxo-3,5,6,7-tetrahydrocyclopenta[f]isoindole-6-carbaldehyde
PubChem CID164920140
Molecular FormulaC17H16N2O4
Molecular Weight312.33 g/mol
Exact Mass312.11
IUPAC Name2-(2,6-dioxopiperidin-3-yl)-1-oxo-3,5,6,7-tetrahydrocyclopenta[f]isoindole-6-carbaldehyde
SMILESO=CC1Cc2cc3c(cc2C1)C(=O)N(C1CCC(=O)NC1=O)C3
InChIInChI=1S/C17H16N2O4/c20-8-9-3-10-5-12-7-19(14-1-2-15(21)18-16(14)22)17(23)13(12)6-11(10)4-9/h5-6,8-9,14H,1-4,7H2,(H,18,21,22)
InChIKeyNMSXQJMYCXSRKI-UHFFFAOYSA-N
XLogP0.36
TPSA83.55 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500312.33
LogP ≤ 50.36
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze 2-(2,6-dioxopiperidin-3-yl)-1-oxo-3,5,6,7-tetrahydrocyclopenta[f]isoindole-6-carbaldehyde with MolForge

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Related Compounds

(3S)-3-(3-oxo-5,6,7,8-tetrahydro-1H-pyrrolo[3,4-g]isoquinolin-2-yl)piperidine-2,6-dione
CID 164919945
[2-(2,6-dioxopiperidin-3-yl)-3-oxo-1H-isoindol-5-yl] hypoiodite
CID 146411045
N-[[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-5-yl]methyl]formamide
CID 130219683
3-(6-hydroxy-3-oxo-1H-isoindol-2-yl)piperidine-2,6-dione
CID 71517902
ethane;3-(5-methyl-3-oxo-1H-isoindol-2-yl)piperidine-2,6-dione
CID 155599247
3-[5-(dimethylamino)-6-fluoro-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
CID 155296849
(3S)-3-(6-oxospiro[4,8-dihydro-3H-pyrano[3,2-f]isoindole-2,3'-azetidine]-7-yl)piperidine-2,6-dione
CID 170927699
methyl 2-(2,6-dioxopiperidin-3-yl)-6-formyl-3-oxo-1H-isoindole-5-carboxylate
CID 164919984
3-(3-oxo-6-pyrrolidin-1-yl-1H-isoindol-2-yl)piperidine-2,6-dione
CID 166947626
3-[5-(aminomethyl)-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
CID 118647025
3-(6-(114C)methylidyneazaniumyl-3-oxo-1H-isoindol-2-yl)piperidine-2,6-dione
CID 156628917
3-(6-isocyano-3-oxo-1H-isoindol-2-yl)piperidine-2,6-dione
CID 140797643

Frequently Asked Questions

What is the IUPAC name of 2-(2,6-dioxopiperidin-3-yl)-1-oxo-3,5,6,7-tetrahydrocyclopenta[f]isoindole-6-carbaldehyde?
The IUPAC name of 2-(2,6-dioxopiperidin-3-yl)-1-oxo-3,5,6,7-tetrahydrocyclopenta[f]isoindole-6-carbaldehyde (CID 164920140) is 2-(2,6-dioxopiperidin-3-yl)-1-oxo-3,5,6,7-tetrahydrocyclopenta[f]isoindole-6-carbaldehyde.
What is the SMILES notation for 2-(2,6-dioxopiperidin-3-yl)-1-oxo-3,5,6,7-tetrahydrocyclopenta[f]isoindole-6-carbaldehyde?
The canonical SMILES for 2-(2,6-dioxopiperidin-3-yl)-1-oxo-3,5,6,7-tetrahydrocyclopenta[f]isoindole-6-carbaldehyde is O=CC1Cc2cc3c(cc2C1)C(=O)N(C1CCC(=O)NC1=O)C3.
What is the InChIKey of 2-(2,6-dioxopiperidin-3-yl)-1-oxo-3,5,6,7-tetrahydrocyclopenta[f]isoindole-6-carbaldehyde?
The InChIKey is NMSXQJMYCXSRKI-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H16N2O4/c20-8-9-3-10-5-12-7-19(14-1-2-15(21)18-16(14)22)17(23)13(12)6-11(10)4-9/h5-6,8-9,14H,1-4,7H2,(H,18,21,22).
What are the key properties of 2-(2,6-dioxopiperidin-3-yl)-1-oxo-3,5,6,7-tetrahydrocyclopenta[f]isoindole-6-carbaldehyde?
2-(2,6-dioxopiperidin-3-yl)-1-oxo-3,5,6,7-tetrahydrocyclopenta[f]isoindole-6-carbaldehyde has a molecular weight of 312.33 g/mol, XLogP of 0.36, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2,6-dioxopiperidin-3-yl)-1-oxo-3,5,6,7-tetrahydrocyclopenta[f]isoindole-6-carbaldehyde is sourced from PubChem (CID 164920140), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).