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

C19H13NO4 — CID 25196810

IUPAC4,5-dihydroxy-2-(naphthalen-1-ylmethyl)isoindole-1,3-dione
SMILESO=C1c2ccc(O)c(O)c2C(=O)N1Cc1cccc2ccccc12
InChIInChI=1S/C19H13NO4/c21-15-9-8-14-16(17(15)22)19(24)20(18(14)23)10-12-6-3-5-11-4-1-2-7-13(11)12/h1-9,21-22H,10H2
InChIKeyGWAIVUYPBJLEOZ-UHFFFAOYSA-N
MW319.32 g/mol
LogP3.05
Rot. Bonds2

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

4,5-dihydroxy-2-(naphthalen-1-ylmethyl)isoindole-1,3-dione (PubChem CID 25196810) has the molecular formula C19H13NO4 and a molecular weight of 319.32 g/mol. Its IUPAC name is 4,5-dihydroxy-2-(naphthalen-1-ylmethyl)isoindole-1,3-dione.

Molecular Properties

Compound Name4,5-dihydroxy-2-(naphthalen-1-ylmethyl)isoindole-1,3-dione
PubChem CID25196810
Molecular FormulaC19H13NO4
Molecular Weight319.32 g/mol
Exact Mass319.08
IUPAC Name4,5-dihydroxy-2-(naphthalen-1-ylmethyl)isoindole-1,3-dione
SMILESO=C1c2ccc(O)c(O)c2C(=O)N1Cc1cccc2ccccc12
InChIInChI=1S/C19H13NO4/c21-15-9-8-14-16(17(15)22)19(24)20(18(14)23)10-12-6-3-5-11-4-1-2-7-13(11)12/h1-9,21-22H,10H2
InChIKeyGWAIVUYPBJLEOZ-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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Related Compounds

2-(3-chloro-4-fluorobenzyl)-4,5-dihydroxy-1H-isoindole-1,3(2H)-dione
CID 25196811
2-(3-Chloro-2-Fluorobenzyl)-4,5-Dihydroxy-1h-Isoindole-1,3(2h)-Dione
CID 45273166
2-[(4-Fluorophenyl)methyl]-6,7-dihydroxy-isoindolin-1-one
CID 16733372
2-[(4-Fluorophenyl)methyl]-4,5-dihydroxy-isoindoline-1,3-dione
CID 16733532
2-(6,7-Dihydroxy-1-oxo-isoindolin-2-yl)-5,6-dihydroxy-isoindoline-1,3-dione
CID 24773887
2-Benzyl-6,7-dihydroxy-isoindolin-1-one
CID 24773965
6,7-Dihydroxy-2-(1-naphthylmethyl)isoindolin-1-one
CID 24773966
2-(6,7-Dihydroxy-1-oxo-isoindolin-2-yl)-4,5-dihydroxy-isoindoline-1,3-dione
CID 24774289
2-[(3-Fluorophenyl)methyl]-4,5-dihydroxy-isoindoline-1,3-dione
CID 24882340
2-[(3-Chlorophenyl)methyl]-4,5-dihydroxy-isoindoline-1,3-dione
CID 25196816
2-[(3-Bromophenyl)methyl]-4,5-dihydroxy-isoindoline-1,3-dione
CID 25196922
4,5-Dihydroxy-2-[(3-iodophenyl)methyl]isoindoline-1,3-dione
CID 25196923

Frequently Asked Questions

What is the IUPAC name of 4,5-dihydroxy-2-(naphthalen-1-ylmethyl)isoindole-1,3-dione?
The IUPAC name of 4,5-dihydroxy-2-(naphthalen-1-ylmethyl)isoindole-1,3-dione (CID 25196810) is 4,5-dihydroxy-2-(naphthalen-1-ylmethyl)isoindole-1,3-dione.
What is the SMILES notation for 4,5-dihydroxy-2-(naphthalen-1-ylmethyl)isoindole-1,3-dione?
The canonical SMILES for 4,5-dihydroxy-2-(naphthalen-1-ylmethyl)isoindole-1,3-dione is O=C1c2ccc(O)c(O)c2C(=O)N1Cc1cccc2ccccc12.
What is the InChIKey of 4,5-dihydroxy-2-(naphthalen-1-ylmethyl)isoindole-1,3-dione?
The InChIKey is GWAIVUYPBJLEOZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H13NO4/c21-15-9-8-14-16(17(15)22)19(24)20(18(14)23)10-12-6-3-5-11-4-1-2-7-13(11)12/h1-9,21-22H,10H2.
What are the key properties of 4,5-dihydroxy-2-(naphthalen-1-ylmethyl)isoindole-1,3-dione?
4,5-dihydroxy-2-(naphthalen-1-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-1-ylmethyl)isoindole-1,3-dione is sourced from PubChem (CID 25196810), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).