3-(6-isocyano-3-oxo-1H-isoindol-2-yl)piperidine-2,6-dione

C14H11N3O3 — CID 140797643

IUPAC3-(6-isocyano-3-oxo-1H-isoindol-2-yl)piperidine-2,6-dione
SMILES[C-]#[N+]c1ccc2c(c1)CN(C1CCC(=O)NC1=O)C2=O
InChIInChI=1S/C14H11N3O3/c1-15-9-2-3-10-8(6-9)7-17(14(10)20)11-4-5-12(18)16-13(11)19/h2-3,6,11H,4-5,7H2,(H,16,18,19)
InChIKeyDYKNZKXNSMCLNY-UHFFFAOYSA-N
MW269.26 g/mol
LogP1.00
Rot. Bonds1

About 3-(6-isocyano-3-oxo-1H-isoindol-2-yl)piperidine-2,6-dione

3-(6-isocyano-3-oxo-1H-isoindol-2-yl)piperidine-2,6-dione (PubChem CID 140797643) has the molecular formula C14H11N3O3 and a molecular weight of 269.26 g/mol. Its IUPAC name is 3-(6-isocyano-3-oxo-1H-isoindol-2-yl)piperidine-2,6-dione.

Molecular Properties

Compound Name3-(6-isocyano-3-oxo-1H-isoindol-2-yl)piperidine-2,6-dione
PubChem CID140797643
Molecular FormulaC14H11N3O3
Molecular Weight269.26 g/mol
Exact Mass269.08
IUPAC Name3-(6-isocyano-3-oxo-1H-isoindol-2-yl)piperidine-2,6-dione
SMILES[C-]#[N+]c1ccc2c(c1)CN(C1CCC(=O)NC1=O)C2=O
InChIInChI=1S/C14H11N3O3/c1-15-9-2-3-10-8(6-9)7-17(14(10)20)11-4-5-12(18)16-13(11)19/h2-3,6,11H,4-5,7H2,(H,16,18,19)
InChIKeyDYKNZKXNSMCLNY-UHFFFAOYSA-N
XLogP1.00
TPSA70.84 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500269.26
LogP ≤ 51.00
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze 3-(6-isocyano-3-oxo-1H-isoindol-2-yl)piperidine-2,6-dione with MolForge

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Launch Full Analysis

Related Compounds

3-(6-(114C)methylidyneazaniumyl-3-oxo-1H-isoindol-2-yl)piperidine-2,6-dione
CID 156628917
3-(6-hydroxy-3-oxo-1H-isoindol-2-yl)piperidine-2,6-dione
CID 71517902
3-(3-oxo-6-pyrrolidin-1-yl-1H-isoindol-2-yl)piperidine-2,6-dione
CID 166947626
3-(6-azido-3-oxo-1H-isoindol-2-yl)piperidine-2,6-dione
CID 151332702
3-[6-[methyl(methylidene)-λ4-sulfanyl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
CID 177161115
2-[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-5-yl]isoindole-1,3-dione
CID 170628916
3-[6-[amino(dideuterio)methyl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
CID 156629005
3-[6-(2,5-dihydropyrrole-1-carbonyl)-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
CID 146150009
methylazanium;3-(3-oxo-1H-isoindol-2-yl)piperidine-2,6-dione
CID 155746155
3-(6-cyclopentyloxy-3-oxo-1H-isoindol-2-yl)piperidine-2,6-dione
CID 146300156
(3R)-3-[6-[(1S,5R)-3-bicyclo[3.2.1]octanyl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
CID 166778594
3-[6-(4-hydroxypiperidin-1-yl)-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
CID 162742094

Frequently Asked Questions

What is the IUPAC name of 3-(6-isocyano-3-oxo-1H-isoindol-2-yl)piperidine-2,6-dione?
The IUPAC name of 3-(6-isocyano-3-oxo-1H-isoindol-2-yl)piperidine-2,6-dione (CID 140797643) is 3-(6-isocyano-3-oxo-1H-isoindol-2-yl)piperidine-2,6-dione.
What is the SMILES notation for 3-(6-isocyano-3-oxo-1H-isoindol-2-yl)piperidine-2,6-dione?
The canonical SMILES for 3-(6-isocyano-3-oxo-1H-isoindol-2-yl)piperidine-2,6-dione is [C-]#[N+]c1ccc2c(c1)CN(C1CCC(=O)NC1=O)C2=O.
What is the InChIKey of 3-(6-isocyano-3-oxo-1H-isoindol-2-yl)piperidine-2,6-dione?
The InChIKey is DYKNZKXNSMCLNY-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H11N3O3/c1-15-9-2-3-10-8(6-9)7-17(14(10)20)11-4-5-12(18)16-13(11)19/h2-3,6,11H,4-5,7H2,(H,16,18,19).
What are the key properties of 3-(6-isocyano-3-oxo-1H-isoindol-2-yl)piperidine-2,6-dione?
3-(6-isocyano-3-oxo-1H-isoindol-2-yl)piperidine-2,6-dione has a molecular weight of 269.26 g/mol, XLogP of 1.00, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(6-isocyano-3-oxo-1H-isoindol-2-yl)piperidine-2,6-dione is sourced from PubChem (CID 140797643), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).