4,5-dihydroxy-2-(naphthalen-2-ylmethyl)isoindole-1,3-dione

C19H13NO4 — CID 25197155

IUPAC4,5-dihydroxy-2-(naphthalen-2-ylmethyl)isoindole-1,3-dione
SMILESO=C1c2ccc(O)c(O)c2C(=O)N1Cc1ccc2ccccc2c1
InChIInChI=1S/C19H13NO4/c21-15-8-7-14-16(17(15)22)19(24)20(18(14)23)10-11-5-6-12-3-1-2-4-13(12)9-11/h1-9,21-22H,10H2
InChIKeyXMGIXIFACCSGJV-UHFFFAOYSA-N
MW319.32 g/mol
LogP3.05
Rot. Bonds2

About 4,5-dihydroxy-2-(naphthalen-2-ylmethyl)isoindole-1,3-dione

4,5-dihydroxy-2-(naphthalen-2-ylmethyl)isoindole-1,3-dione (PubChem CID 25197155) has the molecular formula C19H13NO4 and a molecular weight of 319.32 g/mol. Its IUPAC name is 4,5-dihydroxy-2-(naphthalen-2-ylmethyl)isoindole-1,3-dione.

Molecular Properties

Compound Name4,5-dihydroxy-2-(naphthalen-2-ylmethyl)isoindole-1,3-dione
PubChem CID25197155
Molecular FormulaC19H13NO4
Molecular Weight319.32 g/mol
Exact Mass319.08
IUPAC Name4,5-dihydroxy-2-(naphthalen-2-ylmethyl)isoindole-1,3-dione
SMILESO=C1c2ccc(O)c(O)c2C(=O)N1Cc1ccc2ccccc2c1
InChIInChI=1S/C19H13NO4/c21-15-8-7-14-16(17(15)22)19(24)20(18(14)23)10-11-5-6-12-3-1-2-4-13(12)9-11/h1-9,21-22H,10H2
InChIKeyXMGIXIFACCSGJV-UHFFFAOYSA-N
XLogP3.05
TPSA77.84 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500319.32
LogP ≤ 53.05
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'catechol_A(92)', 'substructure': 'N/A'}, {'alert_name': 'catechol', 'substructure': 'N/A'}, {'alert_name': 'phthalimide', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4,5-dihydroxy-2-(naphthalen-2-ylmethyl)isoindole-1,3-dione?
The IUPAC name of 4,5-dihydroxy-2-(naphthalen-2-ylmethyl)isoindole-1,3-dione (CID 25197155) is 4,5-dihydroxy-2-(naphthalen-2-ylmethyl)isoindole-1,3-dione.
What is the SMILES notation for 4,5-dihydroxy-2-(naphthalen-2-ylmethyl)isoindole-1,3-dione?
The canonical SMILES for 4,5-dihydroxy-2-(naphthalen-2-ylmethyl)isoindole-1,3-dione is O=C1c2ccc(O)c(O)c2C(=O)N1Cc1ccc2ccccc2c1.
What is the InChIKey of 4,5-dihydroxy-2-(naphthalen-2-ylmethyl)isoindole-1,3-dione?
The InChIKey is XMGIXIFACCSGJV-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H13NO4/c21-15-8-7-14-16(17(15)22)19(24)20(18(14)23)10-11-5-6-12-3-1-2-4-13(12)9-11/h1-9,21-22H,10H2.
What are the key properties of 4,5-dihydroxy-2-(naphthalen-2-ylmethyl)isoindole-1,3-dione?
4,5-dihydroxy-2-(naphthalen-2-ylmethyl)isoindole-1,3-dione has a molecular weight of 319.32 g/mol, XLogP of 3.05, 2 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4,5-dihydroxy-2-(naphthalen-2-ylmethyl)isoindole-1,3-dione is sourced from PubChem (CID 25197155), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).