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

C17H11NO3 — CID 60815166

IUPAC2-[3-(3-hydroxyprop-1-ynyl)phenyl]isoindole-1,3-dione
SMILESO=C1c2ccccc2C(=O)N1c1cccc(C#CCO)c1
InChIInChI=1S/C17H11NO3/c19-10-4-6-12-5-3-7-13(11-12)18-16(20)14-8-1-2-9-15(14)17(18)21/h1-3,5,7-9,11,19H,10H2
InChIKeyPXHRHDYYQKGKQJ-UHFFFAOYSA-N
MW277.28 g/mol
LogP1.83
Rot. Bonds1

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

2-[3-(3-hydroxyprop-1-ynyl)phenyl]isoindole-1,3-dione (PubChem CID 60815166) has the molecular formula C17H11NO3 and a molecular weight of 277.28 g/mol. Its IUPAC name is 2-[3-(3-hydroxyprop-1-ynyl)phenyl]isoindole-1,3-dione.

Molecular Properties

Compound Name2-[3-(3-hydroxyprop-1-ynyl)phenyl]isoindole-1,3-dione
PubChem CID60815166
Molecular FormulaC17H11NO3
Molecular Weight277.28 g/mol
Exact Mass277.07
IUPAC Name2-[3-(3-hydroxyprop-1-ynyl)phenyl]isoindole-1,3-dione
SMILESO=C1c2ccccc2C(=O)N1c1cccc(C#CCO)c1
InChIInChI=1S/C17H11NO3/c19-10-4-6-12-5-3-7-13(11-12)18-16(20)14-8-1-2-9-15(14)17(18)21/h1-3,5,7-9,11,19H,10H2
InChIKeyPXHRHDYYQKGKQJ-UHFFFAOYSA-N
XLogP1.83
TPSA57.61 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500277.28
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]isoindole-1,3-dione?
The IUPAC name of 2-[3-(3-hydroxyprop-1-ynyl)phenyl]isoindole-1,3-dione (CID 60815166) is 2-[3-(3-hydroxyprop-1-ynyl)phenyl]isoindole-1,3-dione.
What is the SMILES notation for 2-[3-(3-hydroxyprop-1-ynyl)phenyl]isoindole-1,3-dione?
The canonical SMILES for 2-[3-(3-hydroxyprop-1-ynyl)phenyl]isoindole-1,3-dione is O=C1c2ccccc2C(=O)N1c1cccc(C#CCO)c1.
What is the InChIKey of 2-[3-(3-hydroxyprop-1-ynyl)phenyl]isoindole-1,3-dione?
The InChIKey is PXHRHDYYQKGKQJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H11NO3/c19-10-4-6-12-5-3-7-13(11-12)18-16(20)14-8-1-2-9-15(14)17(18)21/h1-3,5,7-9,11,19H,10H2.
What are the key properties of 2-[3-(3-hydroxyprop-1-ynyl)phenyl]isoindole-1,3-dione?
2-[3-(3-hydroxyprop-1-ynyl)phenyl]isoindole-1,3-dione has a molecular weight of 277.28 g/mol, XLogP of 1.83, 1 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]isoindole-1,3-dione is sourced from PubChem (CID 60815166), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).