2-[[2-(3-hydroxyprop-1-ynyl)phenyl]methyl]isoindole-1,3-dione

C18H13NO3 — CID 73292298

IUPAC2-[[2-(3-hydroxyprop-1-ynyl)phenyl]methyl]isoindole-1,3-dione
SMILESO=C1c2ccccc2C(=O)N1Cc1ccccc1C#CCO
InChIInChI=1S/C18H13NO3/c20-11-5-8-13-6-1-2-7-14(13)12-19-17(21)15-9-3-4-10-16(15)18(19)22/h1-4,6-7,9-10,20H,11-12H2
InChIKeyFSMMQAAVNAFANQ-UHFFFAOYSA-N
MW291.31 g/mol
LogP1.83
Rot. Bonds2

About 2-[[2-(3-hydroxyprop-1-ynyl)phenyl]methyl]isoindole-1,3-dione

2-[[2-(3-hydroxyprop-1-ynyl)phenyl]methyl]isoindole-1,3-dione (PubChem CID 73292298) has the molecular formula C18H13NO3 and a molecular weight of 291.31 g/mol. Its IUPAC name is 2-[[2-(3-hydroxyprop-1-ynyl)phenyl]methyl]isoindole-1,3-dione.

Molecular Properties

Compound Name2-[[2-(3-hydroxyprop-1-ynyl)phenyl]methyl]isoindole-1,3-dione
PubChem CID73292298
Molecular FormulaC18H13NO3
Molecular Weight291.31 g/mol
Exact Mass291.09
IUPAC Name2-[[2-(3-hydroxyprop-1-ynyl)phenyl]methyl]isoindole-1,3-dione
SMILESO=C1c2ccccc2C(=O)N1Cc1ccccc1C#CCO
InChIInChI=1S/C18H13NO3/c20-11-5-8-13-6-1-2-7-14(13)12-19-17(21)15-9-3-4-10-16(15)18(19)22/h1-4,6-7,9-10,20H,11-12H2
InChIKeyFSMMQAAVNAFANQ-UHFFFAOYSA-N
XLogP1.83
TPSA57.61 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500291.31
LogP ≤ 51.83
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-[(2-ethynylphenyl)methyl]isoindole-1,3-dione
CID 90051753
2-[[2-fluoro-4-(3-hydroxyprop-1-ynyl)phenyl]methyl]isoindole-1,3-dione
CID 131152359
2-[[3-(3-hydroxyprop-1-ynyl)phenyl]methyl]isoindole-1,3-dione
CID 131128322
2-[[4-fluoro-2-(4-hydroxybut-1-ynyl)phenyl]methyl]isoindole-1,3-dione
CID 131057841
ethane;3-[2-(3-hydroxyprop-1-ynyl)phenyl]prop-2-yn-1-ol
CID 142610234
2-[(3-chloro-2-methylphenyl)methyl]isoindole-1,3-dione
CID 59323393
2-[[5-[(1,3-dioxoisoindol-2-yl)methyl]-2,4-dimethylphenyl]methyl]isoindole-1,3-dione
CID 5094148
2-[[2-(anilinomethyl)phenyl]methyl]isoindole-1,3-dione
CID 139959211
2-[(2-benzoylphenyl)methyl]isoindole-1,3-dione
CID 11336777
2-[(5-nitro-1,3-dioxoisoindol-2-yl)methyl]benzonitrile
CID 2706843
2-[2-(3-hydroxyprop-1-ynyl)phenyl]pyrrolo[3,4-c]pyridine-1,3-dione
CID 63303967
3-[2-[(3,5-dimethylpyrazol-1-yl)methyl]phenyl]prop-2-yn-1-ol
CID 54969753

Frequently Asked Questions

What is the IUPAC name of 2-[[2-(3-hydroxyprop-1-ynyl)phenyl]methyl]isoindole-1,3-dione?
The IUPAC name of 2-[[2-(3-hydroxyprop-1-ynyl)phenyl]methyl]isoindole-1,3-dione (CID 73292298) is 2-[[2-(3-hydroxyprop-1-ynyl)phenyl]methyl]isoindole-1,3-dione.
What is the SMILES notation for 2-[[2-(3-hydroxyprop-1-ynyl)phenyl]methyl]isoindole-1,3-dione?
The canonical SMILES for 2-[[2-(3-hydroxyprop-1-ynyl)phenyl]methyl]isoindole-1,3-dione is O=C1c2ccccc2C(=O)N1Cc1ccccc1C#CCO.
What is the InChIKey of 2-[[2-(3-hydroxyprop-1-ynyl)phenyl]methyl]isoindole-1,3-dione?
The InChIKey is FSMMQAAVNAFANQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H13NO3/c20-11-5-8-13-6-1-2-7-14(13)12-19-17(21)15-9-3-4-10-16(15)18(19)22/h1-4,6-7,9-10,20H,11-12H2.
What are the key properties of 2-[[2-(3-hydroxyprop-1-ynyl)phenyl]methyl]isoindole-1,3-dione?
2-[[2-(3-hydroxyprop-1-ynyl)phenyl]methyl]isoindole-1,3-dione has a molecular weight of 291.31 g/mol, XLogP of 1.83, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[2-(3-hydroxyprop-1-ynyl)phenyl]methyl]isoindole-1,3-dione is sourced from PubChem (CID 73292298), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).