2-hydroxy-5-(2-phenylethynyl)isoindole-1,3-dione

C16H9NO3 — CID 71141187

IUPAC2-hydroxy-5-(2-phenylethynyl)isoindole-1,3-dione
SMILESO=C1c2ccc(C#Cc3ccccc3)cc2C(=O)N1O
InChIInChI=1S/C16H9NO3/c18-15-13-9-8-12(10-14(13)16(19)17(15)20)7-6-11-4-2-1-3-5-11/h1-5,8-10,20H
InChIKeyPSZBCBCPTUDWAD-UHFFFAOYSA-N
MW263.25 g/mol
LogP2.07
Rot. Bonds

About 2-hydroxy-5-(2-phenylethynyl)isoindole-1,3-dione

2-hydroxy-5-(2-phenylethynyl)isoindole-1,3-dione (PubChem CID 71141187) has the molecular formula C16H9NO3 and a molecular weight of 263.25 g/mol. Its IUPAC name is 2-hydroxy-5-(2-phenylethynyl)isoindole-1,3-dione.

Molecular Properties

Compound Name2-hydroxy-5-(2-phenylethynyl)isoindole-1,3-dione
PubChem CID71141187
Molecular FormulaC16H9NO3
Molecular Weight263.25 g/mol
Exact Mass263.06
IUPAC Name2-hydroxy-5-(2-phenylethynyl)isoindole-1,3-dione
SMILESO=C1c2ccc(C#Cc3ccccc3)cc2C(=O)N1O
InChIInChI=1S/C16H9NO3/c18-15-13-9-8-12(10-14(13)16(19)17(15)20)7-6-11-4-2-1-3-5-11/h1-5,8-10,20H
InChIKeyPSZBCBCPTUDWAD-UHFFFAOYSA-N
XLogP2.07
TPSA57.61 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500263.25
LogP ≤ 52.07
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

2-(2-hydroxyphenyl)-5-(2-phenylethynyl)isoindole-1,3-dione
CID 139971344
5-ethynyl-2-methylisoindole-1,3-dione;2-methyl-5-(2-phenylethynyl)isoindole-1,3-dione
CID 160590417
azane;2-hydroxyisoindole-1,3-dione
CID 67653341
2-[3-(1,3-dioxoisoindol-2-yl)-5-[4-(2-phenylethynyl)benzoyl]phenyl]-5-(2-phenylethynyl)isoindole-1,3-dione
CID 101056299
2-hydroxyisoindole-1,3-dione
CID 66775726
5-(3-hydroxy-3-methylbut-1-ynyl)-2-[3-(2-phenylethynyl)phenyl]isoindole-1,3-dione
CID 59227632
2-[3-(3-hydroxy-3-methylbut-1-ynyl)phenyl]-5-(2-phenylethynyl)isoindole-1,3-dione
CID 59227630
CID 66974961
CID 66974961
2-[3-[4-[3,5-bis[4-[3-[1,3-dioxo-5-(2-phenylethynyl)isoindol-2-yl]phenyl]benzoyl]benzoyl]phenyl]phenyl]-5-(2-phenylethynyl)isoindole-1,3-dione
CID 102195580
2-[2-carboxy-5-(2-phenylethynyl)phenyl]-4-(2-phenylethynyl)benzoic acid
CID 22140199
phenol;5-(2-phenylethynyl)isoindole-1,3-dione
CID 69299833
hydroxylamine;2-hydroxy-6-(2-phenylethynyl)benzo[de]isoquinoline-1,3-dione;8-(2-phenylethynyl)-3-oxatricyclo[7.3.1.05,13]trideca-1(12),5(13),6,8,10-pentaene-2,4-dione;hydrochloride
CID 162035103

Frequently Asked Questions

What is the IUPAC name of 2-hydroxy-5-(2-phenylethynyl)isoindole-1,3-dione?
The IUPAC name of 2-hydroxy-5-(2-phenylethynyl)isoindole-1,3-dione (CID 71141187) is 2-hydroxy-5-(2-phenylethynyl)isoindole-1,3-dione.
What is the SMILES notation for 2-hydroxy-5-(2-phenylethynyl)isoindole-1,3-dione?
The canonical SMILES for 2-hydroxy-5-(2-phenylethynyl)isoindole-1,3-dione is O=C1c2ccc(C#Cc3ccccc3)cc2C(=O)N1O.
What is the InChIKey of 2-hydroxy-5-(2-phenylethynyl)isoindole-1,3-dione?
The InChIKey is PSZBCBCPTUDWAD-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H9NO3/c18-15-13-9-8-12(10-14(13)16(19)17(15)20)7-6-11-4-2-1-3-5-11/h1-5,8-10,20H.
What are the key properties of 2-hydroxy-5-(2-phenylethynyl)isoindole-1,3-dione?
2-hydroxy-5-(2-phenylethynyl)isoindole-1,3-dione has a molecular weight of 263.25 g/mol, XLogP of 2.07, 0 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-hydroxy-5-(2-phenylethynyl)isoindole-1,3-dione is sourced from PubChem (CID 71141187), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).