2-(3-pyridin-2-ylprop-2-ynyl)isoindole-1,3-dione

C16H10N2O2 — CID 177410226

IUPAC2-(3-pyridin-2-ylprop-2-ynyl)isoindole-1,3-dione
SMILESO=C1c2ccccc2C(=O)N1CC#Cc1ccccn1
InChIInChI=1S/C16H10N2O2/c19-15-13-8-1-2-9-14(13)16(20)18(15)11-5-7-12-6-3-4-10-17-12/h1-4,6,8-10H,11H2
InChIKeyPCOOWIUIMVNMHL-UHFFFAOYSA-N
MW262.27 g/mol
LogP1.73
Rot. Bonds1

About 2-(3-pyridin-2-ylprop-2-ynyl)isoindole-1,3-dione

2-(3-pyridin-2-ylprop-2-ynyl)isoindole-1,3-dione (PubChem CID 177410226) has the molecular formula C16H10N2O2 and a molecular weight of 262.27 g/mol. Its IUPAC name is 2-(3-pyridin-2-ylprop-2-ynyl)isoindole-1,3-dione.

Molecular Properties

Compound Name2-(3-pyridin-2-ylprop-2-ynyl)isoindole-1,3-dione
PubChem CID177410226
Molecular FormulaC16H10N2O2
Molecular Weight262.27 g/mol
Exact Mass262.07
IUPAC Name2-(3-pyridin-2-ylprop-2-ynyl)isoindole-1,3-dione
SMILESO=C1c2ccccc2C(=O)N1CC#Cc1ccccn1
InChIInChI=1S/C16H10N2O2/c19-15-13-8-1-2-9-14(13)16(20)18(15)11-5-7-12-6-3-4-10-17-12/h1-4,6,8-10H,11H2
InChIKeyPCOOWIUIMVNMHL-UHFFFAOYSA-N
XLogP1.73
TPSA50.27 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500262.27
LogP ≤ 51.73
H-Bond Donors ≤ 50
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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Related Compounds

2-(3-phenylprop-2-ynyl)isoindole-1,3-dione
CID 808056
1-(3-pyridin-2-ylprop-2-ynyl)pyrrolidin-2-one
CID 122242026
2-(3-fluoroprop-1-ynyl)pyridine
CID 123437689
2-hex-2-ynylisoindole-1,3-dione
CID 15470515
5-pyridin-2-ylpent-4-ynoic acid
CID 66598382
2-[3-(3,4,5-trimethoxyphenyl)prop-2-ynyl]isoindole-1,3-dione
CID 134973838
3-pyridin-2-ylprop-2-ynyl methanesulfonate
CID 87880685
1-[3-(5-amino-2-pyridinyl)prop-2-ynyl]pyrrolidine-2,5-dione
CID 177235683
2-oct-1-ynylpyridine
CID 12931148
2-(4-pyrimidin-2-ylbutyl)isoindole-1,3-dione
CID 70480156
2-pyrimidin-2-ylisoindole-1,3-dione
CID 660266
3-phenyl-1-[1-(3-pyridin-2-ylprop-2-ynyl)indol-2-yl]prop-2-yn-1-one
CID 132554190

Frequently Asked Questions

What is the IUPAC name of 2-(3-pyridin-2-ylprop-2-ynyl)isoindole-1,3-dione?
The IUPAC name of 2-(3-pyridin-2-ylprop-2-ynyl)isoindole-1,3-dione (CID 177410226) is 2-(3-pyridin-2-ylprop-2-ynyl)isoindole-1,3-dione.
What is the SMILES notation for 2-(3-pyridin-2-ylprop-2-ynyl)isoindole-1,3-dione?
The canonical SMILES for 2-(3-pyridin-2-ylprop-2-ynyl)isoindole-1,3-dione is O=C1c2ccccc2C(=O)N1CC#Cc1ccccn1.
What is the InChIKey of 2-(3-pyridin-2-ylprop-2-ynyl)isoindole-1,3-dione?
The InChIKey is PCOOWIUIMVNMHL-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H10N2O2/c19-15-13-8-1-2-9-14(13)16(20)18(15)11-5-7-12-6-3-4-10-17-12/h1-4,6,8-10H,11H2.
What are the key properties of 2-(3-pyridin-2-ylprop-2-ynyl)isoindole-1,3-dione?
2-(3-pyridin-2-ylprop-2-ynyl)isoindole-1,3-dione has a molecular weight of 262.27 g/mol, XLogP of 1.73, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3-pyridin-2-ylprop-2-ynyl)isoindole-1,3-dione is sourced from PubChem (CID 177410226), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).