4,6-dihydroxy-2-(4-hydroxyphenyl)-3H-isoindol-1-one

C14H11NO4 — CID 25112175

IUPAC4,6-dihydroxy-2-(4-hydroxyphenyl)-3H-isoindol-1-one
SMILESO=C1c2cc(O)cc(O)c2CN1c1ccc(O)cc1
InChIInChI=1S/C14H11NO4/c16-9-3-1-8(2-4-9)15-7-12-11(14(15)19)5-10(17)6-13(12)18/h1-6,16-18H,7H2
InChIKeyPFNJFMLPBCRODX-UHFFFAOYSA-N
MW257.25 g/mol
LogP1.96
Rot. Bonds1

About 4,6-dihydroxy-2-(4-hydroxyphenyl)-3H-isoindol-1-one

4,6-dihydroxy-2-(4-hydroxyphenyl)-3H-isoindol-1-one (PubChem CID 25112175) has the molecular formula C14H11NO4 and a molecular weight of 257.25 g/mol. Its IUPAC name is 4,6-dihydroxy-2-(4-hydroxyphenyl)-3H-isoindol-1-one.

Molecular Properties

Compound Name4,6-dihydroxy-2-(4-hydroxyphenyl)-3H-isoindol-1-one
PubChem CID25112175
Molecular FormulaC14H11NO4
Molecular Weight257.25 g/mol
Exact Mass257.07
IUPAC Name4,6-dihydroxy-2-(4-hydroxyphenyl)-3H-isoindol-1-one
SMILESO=C1c2cc(O)cc(O)c2CN1c1ccc(O)cc1
InChIInChI=1S/C14H11NO4/c16-9-3-1-8(2-4-9)15-7-12-11(14(15)19)5-10(17)6-13(12)18/h1-6,16-18H,7H2
InChIKeyPFNJFMLPBCRODX-UHFFFAOYSA-N
XLogP1.96
TPSA81.00 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500257.25
LogP ≤ 51.96
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4,6-dihydroxy-2-(4-hydroxyphenyl)-3H-isoindol-1-one?
The IUPAC name of 4,6-dihydroxy-2-(4-hydroxyphenyl)-3H-isoindol-1-one (CID 25112175) is 4,6-dihydroxy-2-(4-hydroxyphenyl)-3H-isoindol-1-one.
What is the SMILES notation for 4,6-dihydroxy-2-(4-hydroxyphenyl)-3H-isoindol-1-one?
The canonical SMILES for 4,6-dihydroxy-2-(4-hydroxyphenyl)-3H-isoindol-1-one is O=C1c2cc(O)cc(O)c2CN1c1ccc(O)cc1.
What is the InChIKey of 4,6-dihydroxy-2-(4-hydroxyphenyl)-3H-isoindol-1-one?
The InChIKey is PFNJFMLPBCRODX-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H11NO4/c16-9-3-1-8(2-4-9)15-7-12-11(14(15)19)5-10(17)6-13(12)18/h1-6,16-18H,7H2.
What are the key properties of 4,6-dihydroxy-2-(4-hydroxyphenyl)-3H-isoindol-1-one?
4,6-dihydroxy-2-(4-hydroxyphenyl)-3H-isoindol-1-one has a molecular weight of 257.25 g/mol, XLogP of 1.96, 1 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4,6-dihydroxy-2-(4-hydroxyphenyl)-3H-isoindol-1-one is sourced from PubChem (CID 25112175), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).