6,7-dihydroxy-2-(naphthalen-1-ylmethyl)-3H-isoindol-1-one

C19H15NO3 — CID 24773966

IUPAC6,7-dihydroxy-2-(naphthalen-1-ylmethyl)-3H-isoindol-1-one
SMILESO=C1c2c(ccc(O)c2O)CN1Cc1cccc2ccccc12
InChIInChI=1S/C19H15NO3/c21-16-9-8-14-11-20(19(23)17(14)18(16)22)10-13-6-3-5-12-4-1-2-7-15(12)13/h1-9,21-22H,10-11H2
InChIKeyGVNRPHJSVCMRED-UHFFFAOYSA-N
MW305.33 g/mol
LogP3.41
Rot. Bonds2

About 6,7-dihydroxy-2-(naphthalen-1-ylmethyl)-3H-isoindol-1-one

6,7-dihydroxy-2-(naphthalen-1-ylmethyl)-3H-isoindol-1-one (PubChem CID 24773966) has the molecular formula C19H15NO3 and a molecular weight of 305.33 g/mol. Its IUPAC name is 6,7-dihydroxy-2-(naphthalen-1-ylmethyl)-3H-isoindol-1-one.

Molecular Properties

Compound Name6,7-dihydroxy-2-(naphthalen-1-ylmethyl)-3H-isoindol-1-one
PubChem CID24773966
Molecular FormulaC19H15NO3
Molecular Weight305.33 g/mol
Exact Mass305.11
IUPAC Name6,7-dihydroxy-2-(naphthalen-1-ylmethyl)-3H-isoindol-1-one
SMILESO=C1c2c(ccc(O)c2O)CN1Cc1cccc2ccccc12
InChIInChI=1S/C19H15NO3/c21-16-9-8-14-11-20(19(23)17(14)18(16)22)10-13-6-3-5-12-4-1-2-7-15(12)13/h1-9,21-22H,10-11H2
InChIKeyGVNRPHJSVCMRED-UHFFFAOYSA-N
XLogP3.41
TPSA60.77 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500305.33
LogP ≤ 53.41
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 6,7-dihydroxy-2-(naphthalen-1-ylmethyl)-3H-isoindol-1-one?
The IUPAC name of 6,7-dihydroxy-2-(naphthalen-1-ylmethyl)-3H-isoindol-1-one (CID 24773966) is 6,7-dihydroxy-2-(naphthalen-1-ylmethyl)-3H-isoindol-1-one.
What is the SMILES notation for 6,7-dihydroxy-2-(naphthalen-1-ylmethyl)-3H-isoindol-1-one?
The canonical SMILES for 6,7-dihydroxy-2-(naphthalen-1-ylmethyl)-3H-isoindol-1-one is O=C1c2c(ccc(O)c2O)CN1Cc1cccc2ccccc12.
What is the InChIKey of 6,7-dihydroxy-2-(naphthalen-1-ylmethyl)-3H-isoindol-1-one?
The InChIKey is GVNRPHJSVCMRED-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H15NO3/c21-16-9-8-14-11-20(19(23)17(14)18(16)22)10-13-6-3-5-12-4-1-2-7-15(12)13/h1-9,21-22H,10-11H2.
What are the key properties of 6,7-dihydroxy-2-(naphthalen-1-ylmethyl)-3H-isoindol-1-one?
6,7-dihydroxy-2-(naphthalen-1-ylmethyl)-3H-isoindol-1-one has a molecular weight of 305.33 g/mol, XLogP of 3.41, 2 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 6,7-dihydroxy-2-(naphthalen-1-ylmethyl)-3H-isoindol-1-one is sourced from PubChem (CID 24773966), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).