5-[2-(azetidin-3-yl)ethynyl]-2,3-dihydroisoindol-1-one

C13H12N2O — CID 175981985

IUPAC5-[2-(azetidin-3-yl)ethynyl]-2,3-dihydroisoindol-1-one
SMILESO=C1NCc2cc(C#CC3CNC3)ccc21
InChIInChI=1S/C13H12N2O/c16-13-12-4-3-9(5-11(12)8-15-13)1-2-10-6-14-7-10/h3-5,10,14H,6-8H2,(H,15,16)
InChIKeyATXIZGQTICGJOE-UHFFFAOYSA-N
MW212.25 g/mol
LogP0.50
Rot. Bonds

About 5-[2-(azetidin-3-yl)ethynyl]-2,3-dihydroisoindol-1-one

5-[2-(azetidin-3-yl)ethynyl]-2,3-dihydroisoindol-1-one (PubChem CID 175981985) has the molecular formula C13H12N2O and a molecular weight of 212.25 g/mol. Its IUPAC name is 5-[2-(azetidin-3-yl)ethynyl]-2,3-dihydroisoindol-1-one.

Molecular Properties

Compound Name5-[2-(azetidin-3-yl)ethynyl]-2,3-dihydroisoindol-1-one
PubChem CID175981985
Molecular FormulaC13H12N2O
Molecular Weight212.25 g/mol
Exact Mass212.09
IUPAC Name5-[2-(azetidin-3-yl)ethynyl]-2,3-dihydroisoindol-1-one
SMILESO=C1NCc2cc(C#CC3CNC3)ccc21
InChIInChI=1S/C13H12N2O/c16-13-12-4-3-9(5-11(12)8-15-13)1-2-10-6-14-7-10/h3-5,10,14H,6-8H2,(H,15,16)
InChIKeyATXIZGQTICGJOE-UHFFFAOYSA-N
XLogP0.50
TPSA41.13 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500212.25
LogP ≤ 50.50
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 5-[2-(azetidin-3-yl)ethynyl]-2,3-dihydroisoindol-1-one?
The IUPAC name of 5-[2-(azetidin-3-yl)ethynyl]-2,3-dihydroisoindol-1-one (CID 175981985) is 5-[2-(azetidin-3-yl)ethynyl]-2,3-dihydroisoindol-1-one.
What is the SMILES notation for 5-[2-(azetidin-3-yl)ethynyl]-2,3-dihydroisoindol-1-one?
The canonical SMILES for 5-[2-(azetidin-3-yl)ethynyl]-2,3-dihydroisoindol-1-one is O=C1NCc2cc(C#CC3CNC3)ccc21.
What is the InChIKey of 5-[2-(azetidin-3-yl)ethynyl]-2,3-dihydroisoindol-1-one?
The InChIKey is ATXIZGQTICGJOE-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H12N2O/c16-13-12-4-3-9(5-11(12)8-15-13)1-2-10-6-14-7-10/h3-5,10,14H,6-8H2,(H,15,16).
What are the key properties of 5-[2-(azetidin-3-yl)ethynyl]-2,3-dihydroisoindol-1-one?
5-[2-(azetidin-3-yl)ethynyl]-2,3-dihydroisoindol-1-one has a molecular weight of 212.25 g/mol, XLogP of 0.50, 0 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[2-(azetidin-3-yl)ethynyl]-2,3-dihydroisoindol-1-one is sourced from PubChem (CID 175981985), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).