2-(2,3-dihydroxy-5-methylphenyl)-2-hydroxyindene-1,3-dione

C16H12O5 — CID 3054428

IUPAC2-(2,3-dihydroxy-5-methylphenyl)-2-hydroxyindene-1,3-dione
SMILESCc1cc(O)c(O)c(C2(O)C(=O)c3ccccc3C2=O)c1
InChIInChI=1S/C16H12O5/c1-8-6-11(13(18)12(17)7-8)16(21)14(19)9-4-2-3-5-10(9)15(16)20/h2-7,17-18,21H,1H3
InChIKeyXLIKZUSLMCNHKC-UHFFFAOYSA-N
MW284.27 g/mol
LogP1.67
Rot. Bonds1

About 2-(2,3-dihydroxy-5-methylphenyl)-2-hydroxyindene-1,3-dione

2-(2,3-dihydroxy-5-methylphenyl)-2-hydroxyindene-1,3-dione (PubChem CID 3054428) has the molecular formula C16H12O5 and a molecular weight of 284.27 g/mol. Its IUPAC name is 2-(2,3-dihydroxy-5-methylphenyl)-2-hydroxyindene-1,3-dione.

Molecular Properties

Compound Name2-(2,3-dihydroxy-5-methylphenyl)-2-hydroxyindene-1,3-dione
PubChem CID3054428
Molecular FormulaC16H12O5
Molecular Weight284.27 g/mol
Exact Mass284.07
IUPAC Name2-(2,3-dihydroxy-5-methylphenyl)-2-hydroxyindene-1,3-dione
SMILESCc1cc(O)c(O)c(C2(O)C(=O)c3ccccc3C2=O)c1
InChIInChI=1S/C16H12O5/c1-8-6-11(13(18)12(17)7-8)16(21)14(19)9-4-2-3-5-10(9)15(16)20/h2-7,17-18,21H,1H3
InChIKeyXLIKZUSLMCNHKC-UHFFFAOYSA-N
XLogP1.67
TPSA94.83 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds1
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500284.27
LogP ≤ 51.67
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'catechol_A(92)', 'substructure': 'N/A'}, {'alert_name': 'keto_keto_beta_A(68)', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'catechol', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-(2,3-dihydroxy-5-methylphenyl)-2-hydroxyindene-1,3-dione?
The IUPAC name of 2-(2,3-dihydroxy-5-methylphenyl)-2-hydroxyindene-1,3-dione (CID 3054428) is 2-(2,3-dihydroxy-5-methylphenyl)-2-hydroxyindene-1,3-dione.
What is the SMILES notation for 2-(2,3-dihydroxy-5-methylphenyl)-2-hydroxyindene-1,3-dione?
The canonical SMILES for 2-(2,3-dihydroxy-5-methylphenyl)-2-hydroxyindene-1,3-dione is Cc1cc(O)c(O)c(C2(O)C(=O)c3ccccc3C2=O)c1.
What is the InChIKey of 2-(2,3-dihydroxy-5-methylphenyl)-2-hydroxyindene-1,3-dione?
The InChIKey is XLIKZUSLMCNHKC-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H12O5/c1-8-6-11(13(18)12(17)7-8)16(21)14(19)9-4-2-3-5-10(9)15(16)20/h2-7,17-18,21H,1H3.
What are the key properties of 2-(2,3-dihydroxy-5-methylphenyl)-2-hydroxyindene-1,3-dione?
2-(2,3-dihydroxy-5-methylphenyl)-2-hydroxyindene-1,3-dione has a molecular weight of 284.27 g/mol, XLogP of 1.67, 1 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2,3-dihydroxy-5-methylphenyl)-2-hydroxyindene-1,3-dione is sourced from PubChem (CID 3054428), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).