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

C18H13NO3 — CID 131128322

IUPAC2-[[3-(3-hydroxyprop-1-ynyl)phenyl]methyl]isoindole-1,3-dione
SMILESO=C1c2ccccc2C(=O)N1Cc1cccc(C#CCO)c1
InChIInChI=1S/C18H13NO3/c20-10-4-7-13-5-3-6-14(11-13)12-19-17(21)15-8-1-2-9-16(15)18(19)22/h1-3,5-6,8-9,11,20H,10,12H2
InChIKeyGJDAKQCXUPBXEX-UHFFFAOYSA-N
MW291.31 g/mol
LogP1.83
Rot. Bonds2

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

2-[[3-(3-hydroxyprop-1-ynyl)phenyl]methyl]isoindole-1,3-dione (PubChem CID 131128322) has the molecular formula C18H13NO3 and a molecular weight of 291.31 g/mol. Its IUPAC name is 2-[[3-(3-hydroxyprop-1-ynyl)phenyl]methyl]isoindole-1,3-dione.

Molecular Properties

Compound Name2-[[3-(3-hydroxyprop-1-ynyl)phenyl]methyl]isoindole-1,3-dione
PubChem CID131128322
Molecular FormulaC18H13NO3
Molecular Weight291.31 g/mol
Exact Mass291.09
IUPAC Name2-[[3-(3-hydroxyprop-1-ynyl)phenyl]methyl]isoindole-1,3-dione
SMILESO=C1c2ccccc2C(=O)N1Cc1cccc(C#CCO)c1
InChIInChI=1S/C18H13NO3/c20-10-4-7-13-5-3-6-14(11-13)12-19-17(21)15-8-1-2-9-16(15)18(19)22/h1-3,5-6,8-9,11,20H,10,12H2
InChIKeyGJDAKQCXUPBXEX-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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Frequently Asked Questions

What is the IUPAC name of 2-[[3-(3-hydroxyprop-1-ynyl)phenyl]methyl]isoindole-1,3-dione?
The IUPAC name of 2-[[3-(3-hydroxyprop-1-ynyl)phenyl]methyl]isoindole-1,3-dione (CID 131128322) is 2-[[3-(3-hydroxyprop-1-ynyl)phenyl]methyl]isoindole-1,3-dione.
What is the SMILES notation for 2-[[3-(3-hydroxyprop-1-ynyl)phenyl]methyl]isoindole-1,3-dione?
The canonical SMILES for 2-[[3-(3-hydroxyprop-1-ynyl)phenyl]methyl]isoindole-1,3-dione is O=C1c2ccccc2C(=O)N1Cc1cccc(C#CCO)c1.
What is the InChIKey of 2-[[3-(3-hydroxyprop-1-ynyl)phenyl]methyl]isoindole-1,3-dione?
The InChIKey is GJDAKQCXUPBXEX-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H13NO3/c20-10-4-7-13-5-3-6-14(11-13)12-19-17(21)15-8-1-2-9-16(15)18(19)22/h1-3,5-6,8-9,11,20H,10,12H2.
What are the key properties of 2-[[3-(3-hydroxyprop-1-ynyl)phenyl]methyl]isoindole-1,3-dione?
2-[[3-(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-[[3-(3-hydroxyprop-1-ynyl)phenyl]methyl]isoindole-1,3-dione is sourced from PubChem (CID 131128322), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).