7a-(4-hydroxyphenyl)-3aH-isoindole-1,3-dione

C14H11NO3 — CID 151211145

IUPAC7a-(4-hydroxyphenyl)-3aH-isoindole-1,3-dione
SMILESO=C1NC(=O)C2(c3ccc(O)cc3)C=CC=CC12
InChIInChI=1S/C14H11NO3/c16-10-6-4-9(5-7-10)14-8-2-1-3-11(14)12(17)15-13(14)18/h1-8,11,16H,(H,15,17,18)
InChIKeyNKHQAYBGSCHDAO-UHFFFAOYSA-N
MW241.25 g/mol
LogP1.03
Rot. Bonds1

About 7a-(4-hydroxyphenyl)-3aH-isoindole-1,3-dione

7a-(4-hydroxyphenyl)-3aH-isoindole-1,3-dione (PubChem CID 151211145) has the molecular formula C14H11NO3 and a molecular weight of 241.25 g/mol. Its IUPAC name is 7a-(4-hydroxyphenyl)-3aH-isoindole-1,3-dione.

Molecular Properties

Compound Name7a-(4-hydroxyphenyl)-3aH-isoindole-1,3-dione
PubChem CID151211145
Molecular FormulaC14H11NO3
Molecular Weight241.25 g/mol
Exact Mass241.07
IUPAC Name7a-(4-hydroxyphenyl)-3aH-isoindole-1,3-dione
SMILESO=C1NC(=O)C2(c3ccc(O)cc3)C=CC=CC12
InChIInChI=1S/C14H11NO3/c16-10-6-4-9(5-7-10)14-8-2-1-3-11(14)12(17)15-13(14)18/h1-8,11,16H,(H,15,17,18)
InChIKeyNKHQAYBGSCHDAO-UHFFFAOYSA-N
XLogP1.03
TPSA66.40 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500241.25
LogP ≤ 51.03
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 7a-(4-hydroxyphenyl)-3aH-isoindole-1,3-dione?
The IUPAC name of 7a-(4-hydroxyphenyl)-3aH-isoindole-1,3-dione (CID 151211145) is 7a-(4-hydroxyphenyl)-3aH-isoindole-1,3-dione.
What is the SMILES notation for 7a-(4-hydroxyphenyl)-3aH-isoindole-1,3-dione?
The canonical SMILES for 7a-(4-hydroxyphenyl)-3aH-isoindole-1,3-dione is O=C1NC(=O)C2(c3ccc(O)cc3)C=CC=CC12.
What is the InChIKey of 7a-(4-hydroxyphenyl)-3aH-isoindole-1,3-dione?
The InChIKey is NKHQAYBGSCHDAO-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H11NO3/c16-10-6-4-9(5-7-10)14-8-2-1-3-11(14)12(17)15-13(14)18/h1-8,11,16H,(H,15,17,18).
What are the key properties of 7a-(4-hydroxyphenyl)-3aH-isoindole-1,3-dione?
7a-(4-hydroxyphenyl)-3aH-isoindole-1,3-dione has a molecular weight of 241.25 g/mol, XLogP of 1.03, 1 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 7a-(4-hydroxyphenyl)-3aH-isoindole-1,3-dione is sourced from PubChem (CID 151211145), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).