2-[(2-hydroxy-5-oxo-7,8-dihydro-6H-naphthalen-1-yl)methyl]isoindole-1,3-dione

C19H15NO4 — CID 22324865

IUPAC2-[(2-hydroxy-5-oxo-7,8-dihydro-6H-naphthalen-1-yl)methyl]isoindole-1,3-dione
SMILESO=C1CCCc2c1ccc(O)c2CN1C(=O)c2ccccc2C1=O
InChIInChI=1S/C19H15NO4/c21-16-7-3-6-11-12(16)8-9-17(22)15(11)10-20-18(23)13-4-1-2-5-14(13)19(20)24/h1-2,4-5,8-9,22H,3,6-7,10H2
InChIKeyQUINEPAAPGPYLL-UHFFFAOYSA-N
MW321.33 g/mol
LogP2.71
Rot. Bonds2

About 2-[(2-hydroxy-5-oxo-7,8-dihydro-6H-naphthalen-1-yl)methyl]isoindole-1,3-dione

2-[(2-hydroxy-5-oxo-7,8-dihydro-6H-naphthalen-1-yl)methyl]isoindole-1,3-dione (PubChem CID 22324865) has the molecular formula C19H15NO4 and a molecular weight of 321.33 g/mol. Its IUPAC name is 2-[(2-hydroxy-5-oxo-7,8-dihydro-6H-naphthalen-1-yl)methyl]isoindole-1,3-dione.

Molecular Properties

Compound Name2-[(2-hydroxy-5-oxo-7,8-dihydro-6H-naphthalen-1-yl)methyl]isoindole-1,3-dione
PubChem CID22324865
Molecular FormulaC19H15NO4
Molecular Weight321.33 g/mol
Exact Mass321.10
IUPAC Name2-[(2-hydroxy-5-oxo-7,8-dihydro-6H-naphthalen-1-yl)methyl]isoindole-1,3-dione
SMILESO=C1CCCc2c1ccc(O)c2CN1C(=O)c2ccccc2C1=O
InChIInChI=1S/C19H15NO4/c21-16-7-3-6-11-12(16)8-9-17(22)15(11)10-20-18(23)13-4-1-2-5-14(13)19(20)24/h1-2,4-5,8-9,22H,3,6-7,10H2
InChIKeyQUINEPAAPGPYLL-UHFFFAOYSA-N
XLogP2.71
TPSA74.68 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500321.33
LogP ≤ 52.71
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'mannich_A(296)', 'substructure': 'N/A'}, {'alert_name': 'phthalimide', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[(2-hydroxy-5-oxo-7,8-dihydro-6H-naphthalen-1-yl)methyl]isoindole-1,3-dione?
The IUPAC name of 2-[(2-hydroxy-5-oxo-7,8-dihydro-6H-naphthalen-1-yl)methyl]isoindole-1,3-dione (CID 22324865) is 2-[(2-hydroxy-5-oxo-7,8-dihydro-6H-naphthalen-1-yl)methyl]isoindole-1,3-dione.
What is the SMILES notation for 2-[(2-hydroxy-5-oxo-7,8-dihydro-6H-naphthalen-1-yl)methyl]isoindole-1,3-dione?
The canonical SMILES for 2-[(2-hydroxy-5-oxo-7,8-dihydro-6H-naphthalen-1-yl)methyl]isoindole-1,3-dione is O=C1CCCc2c1ccc(O)c2CN1C(=O)c2ccccc2C1=O.
What is the InChIKey of 2-[(2-hydroxy-5-oxo-7,8-dihydro-6H-naphthalen-1-yl)methyl]isoindole-1,3-dione?
The InChIKey is QUINEPAAPGPYLL-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H15NO4/c21-16-7-3-6-11-12(16)8-9-17(22)15(11)10-20-18(23)13-4-1-2-5-14(13)19(20)24/h1-2,4-5,8-9,22H,3,6-7,10H2.
What are the key properties of 2-[(2-hydroxy-5-oxo-7,8-dihydro-6H-naphthalen-1-yl)methyl]isoindole-1,3-dione?
2-[(2-hydroxy-5-oxo-7,8-dihydro-6H-naphthalen-1-yl)methyl]isoindole-1,3-dione has a molecular weight of 321.33 g/mol, XLogP of 2.71, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2-hydroxy-5-oxo-7,8-dihydro-6H-naphthalen-1-yl)methyl]isoindole-1,3-dione is sourced from PubChem (CID 22324865), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).