4-(prop-2-ynylamino)isoindole-1,3-dione

C11H8N2O2 — CID 175732087

IUPAC4-(prop-2-ynylamino)isoindole-1,3-dione
SMILESC#CCNc1cccc2c1C(=O)NC2=O
InChIInChI=1S/C11H8N2O2/c1-2-6-12-8-5-3-4-7-9(8)11(15)13-10(7)14/h1,3-5,12H,6H2,(H,13,14,15)
InChIKeyXPSNWKJDXYBGPR-UHFFFAOYSA-N
MW200.20 g/mol
LogP0.62
Rot. Bonds2

About 4-(prop-2-ynylamino)isoindole-1,3-dione

4-(prop-2-ynylamino)isoindole-1,3-dione (PubChem CID 175732087) has the molecular formula C11H8N2O2 and a molecular weight of 200.20 g/mol. Its IUPAC name is 4-(prop-2-ynylamino)isoindole-1,3-dione.

Molecular Properties

Compound Name4-(prop-2-ynylamino)isoindole-1,3-dione
PubChem CID175732087
Molecular FormulaC11H8N2O2
Molecular Weight200.20 g/mol
Exact Mass200.06
IUPAC Name4-(prop-2-ynylamino)isoindole-1,3-dione
SMILESC#CCNc1cccc2c1C(=O)NC2=O
InChIInChI=1S/C11H8N2O2/c1-2-6-12-8-5-3-4-7-9(8)11(15)13-10(7)14/h1,3-5,12H,6H2,(H,13,14,15)
InChIKeyXPSNWKJDXYBGPR-UHFFFAOYSA-N
XLogP0.62
TPSA58.20 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500200.20
LogP ≤ 50.62
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-(prop-2-ynylamino)isoindole-1,3-dione?
The IUPAC name of 4-(prop-2-ynylamino)isoindole-1,3-dione (CID 175732087) is 4-(prop-2-ynylamino)isoindole-1,3-dione.
What is the SMILES notation for 4-(prop-2-ynylamino)isoindole-1,3-dione?
The canonical SMILES for 4-(prop-2-ynylamino)isoindole-1,3-dione is C#CCNc1cccc2c1C(=O)NC2=O.
What is the InChIKey of 4-(prop-2-ynylamino)isoindole-1,3-dione?
The InChIKey is XPSNWKJDXYBGPR-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H8N2O2/c1-2-6-12-8-5-3-4-7-9(8)11(15)13-10(7)14/h1,3-5,12H,6H2,(H,13,14,15).
What are the key properties of 4-(prop-2-ynylamino)isoindole-1,3-dione?
4-(prop-2-ynylamino)isoindole-1,3-dione has a molecular weight of 200.20 g/mol, XLogP of 0.62, 2 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(prop-2-ynylamino)isoindole-1,3-dione is sourced from PubChem (CID 175732087), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).