2-(2-hydroxypent-4-ynyl)isoindole-1,3-dione

C13H11NO3 — CID 118917495

IUPAC2-(2-hydroxypent-4-ynyl)isoindole-1,3-dione
SMILESC#CCC(O)CN1C(=O)c2ccccc2C1=O
InChIInChI=1S/C13H11NO3/c1-2-5-9(15)8-14-12(16)10-6-3-4-7-11(10)13(14)17/h1,3-4,6-7,9,15H,5,8H2
InChIKeyFSQUYIDSDWDRMU-UHFFFAOYSA-N
MW229.23 g/mol
LogP0.67
Rot. Bonds3

About 2-(2-hydroxypent-4-ynyl)isoindole-1,3-dione

2-(2-hydroxypent-4-ynyl)isoindole-1,3-dione (PubChem CID 118917495) has the molecular formula C13H11NO3 and a molecular weight of 229.23 g/mol. Its IUPAC name is 2-(2-hydroxypent-4-ynyl)isoindole-1,3-dione.

Molecular Properties

Compound Name2-(2-hydroxypent-4-ynyl)isoindole-1,3-dione
PubChem CID118917495
Molecular FormulaC13H11NO3
Molecular Weight229.23 g/mol
Exact Mass229.07
IUPAC Name2-(2-hydroxypent-4-ynyl)isoindole-1,3-dione
SMILESC#CCC(O)CN1C(=O)c2ccccc2C1=O
InChIInChI=1S/C13H11NO3/c1-2-5-9(15)8-14-12(16)10-6-3-4-7-11(10)13(14)17/h1,3-4,6-7,9,15H,5,8H2
InChIKeyFSQUYIDSDWDRMU-UHFFFAOYSA-N
XLogP0.67
TPSA57.61 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500229.23
LogP ≤ 50.67
H-Bond Donors ≤ 51
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-[6-(1,3-dioxoisoindol-2-yl)-2,5-dihydroxyhexyl]isoindole-1,3-dione
CID 5232489
2-[2-hydroxy-3-[methyl(prop-2-ynyl)amino]propyl]isoindole-1,3-dione
CID 19422450
2-[(2S)-3-[4-[(2R)-3-(1,3-dioxoisoindol-2-yl)-2-hydroxypropoxy]phenoxy]-2-hydroxypropyl]isoindole-1,3-dione
CID 1102637
2-(2-hydroxyhexyl)isoindole-1,3-dione
CID 67854445
2-(3-anilino-2-hydroxypropyl)isoindole-1,3-dione
CID 45158358
2-(3-carbazol-9-yl-2-hydroxypropyl)isoindole-1,3-dione
CID 2851792
2-[(2S)-3-carbazol-9-yl-2-hydroxypropyl]isoindole-1,3-dione
CID 991448
2-[(2S)-2-hydroxy-3-(4-methylphenyl)propyl]isoindole-1,3-dione
CID 167611786
(2S)-3-(1,3-dioxoisoindol-2-yl)-2-hydroxypropanoic acid
CID 67719573
2-[2-hydroxy-2-(4-hydroxyphenyl)ethyl]isoindole-1,3-dione
CID 14536961
2-[(2S)-2-hydroxyoctyl]isoindole-1,3-dione
CID 102589808
2-[(2S)-2-hydroxy-3-prop-2-enoxypropyl]isoindole-1,3-dione
CID 101088829

Frequently Asked Questions

What is the IUPAC name of 2-(2-hydroxypent-4-ynyl)isoindole-1,3-dione?
The IUPAC name of 2-(2-hydroxypent-4-ynyl)isoindole-1,3-dione (CID 118917495) is 2-(2-hydroxypent-4-ynyl)isoindole-1,3-dione.
What is the SMILES notation for 2-(2-hydroxypent-4-ynyl)isoindole-1,3-dione?
The canonical SMILES for 2-(2-hydroxypent-4-ynyl)isoindole-1,3-dione is C#CCC(O)CN1C(=O)c2ccccc2C1=O.
What is the InChIKey of 2-(2-hydroxypent-4-ynyl)isoindole-1,3-dione?
The InChIKey is FSQUYIDSDWDRMU-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H11NO3/c1-2-5-9(15)8-14-12(16)10-6-3-4-7-11(10)13(14)17/h1,3-4,6-7,9,15H,5,8H2.
What are the key properties of 2-(2-hydroxypent-4-ynyl)isoindole-1,3-dione?
2-(2-hydroxypent-4-ynyl)isoindole-1,3-dione has a molecular weight of 229.23 g/mol, XLogP of 0.67, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-hydroxypent-4-ynyl)isoindole-1,3-dione is sourced from PubChem (CID 118917495), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).