2-hex-2-ynylisoindole-1,3-dione

C14H13NO2 — CID 15470515

IUPAC2-hex-2-ynylisoindole-1,3-dione
SMILESCCCC#CCN1C(=O)c2ccccc2C1=O
InChIInChI=1S/C14H13NO2/c1-2-3-4-7-10-15-13(16)11-8-5-6-9-12(11)14(15)17/h5-6,8-9H,2-3,10H2,1H3
InChIKeyRTJXJLYGSSDRGM-UHFFFAOYSA-N
MW227.26 g/mol
LogP2.09
Rot. Bonds2

About 2-hex-2-ynylisoindole-1,3-dione

2-hex-2-ynylisoindole-1,3-dione (PubChem CID 15470515) has the molecular formula C14H13NO2 and a molecular weight of 227.26 g/mol. Its IUPAC name is 2-hex-2-ynylisoindole-1,3-dione.

Molecular Properties

Compound Name2-hex-2-ynylisoindole-1,3-dione
PubChem CID15470515
Molecular FormulaC14H13NO2
Molecular Weight227.26 g/mol
Exact Mass227.09
IUPAC Name2-hex-2-ynylisoindole-1,3-dione
SMILESCCCC#CCN1C(=O)c2ccccc2C1=O
InChIInChI=1S/C14H13NO2/c1-2-3-4-7-10-15-13(16)11-8-5-6-9-12(11)14(15)17/h5-6,8-9H,2-3,10H2,1H3
InChIKeyRTJXJLYGSSDRGM-UHFFFAOYSA-N
XLogP2.09
TPSA37.38 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500227.26
LogP ≤ 52.09
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

hydron;2-propylisoindole-1,3-dione
CID 174827386
2-(3-phenylprop-2-ynyl)isoindole-1,3-dione
CID 808056
2-[4-(4-benzhydrylpiperazin-1-yl)but-2-ynyl]isoindole-1,3-dione;dihydrochloride
CID 16806055
2-(3-pyridin-2-ylprop-2-ynyl)isoindole-1,3-dione
CID 177410226
(1,3-dioxoisoindol-2-yl)methyl-triethylazanium;hydrobromide
CID 126959212
2-[(2R)-pentan-2-yl]isoindole-1,3-dione
CID 10512957
tributyl-[(1,3-dioxoisoindol-2-yl)methyl]phosphanium bromide
CID 22165400
2-[3-(3,4,5-trimethoxyphenyl)prop-2-ynyl]isoindole-1,3-dione
CID 134973838
ethane;2-hept-5-ynylisoindole-1,3-dione
CID 145234851
2-(2-hydroxyhexyl)isoindole-1,3-dione
CID 67854445
2-[(4-propylphenyl)methyl]isoindole-1,3-dione
CID 118513791
2-(ethylsulfanylmethyl)isoindole-1,3-dione
CID 13458998

Frequently Asked Questions

What is the IUPAC name of 2-hex-2-ynylisoindole-1,3-dione?
The IUPAC name of 2-hex-2-ynylisoindole-1,3-dione (CID 15470515) is 2-hex-2-ynylisoindole-1,3-dione.
What is the SMILES notation for 2-hex-2-ynylisoindole-1,3-dione?
The canonical SMILES for 2-hex-2-ynylisoindole-1,3-dione is CCCC#CCN1C(=O)c2ccccc2C1=O.
What is the InChIKey of 2-hex-2-ynylisoindole-1,3-dione?
The InChIKey is RTJXJLYGSSDRGM-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H13NO2/c1-2-3-4-7-10-15-13(16)11-8-5-6-9-12(11)14(15)17/h5-6,8-9H,2-3,10H2,1H3.
What are the key properties of 2-hex-2-ynylisoindole-1,3-dione?
2-hex-2-ynylisoindole-1,3-dione has a molecular weight of 227.26 g/mol, XLogP of 2.09, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-hex-2-ynylisoindole-1,3-dione is sourced from PubChem (CID 15470515), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).