2-(3,4-dihydroxyphenyl)-3,5,7-trihydroxy-1H-quinolin-4-one

C15H11NO6 — CID 15396467

IUPAC2-(3,4-dihydroxyphenyl)-3,5,7-trihydroxy-1H-quinolin-4-one
SMILESO=c1c(O)c(-c2ccc(O)c(O)c2)[nH]c2cc(O)cc(O)c12
InChIInChI=1S/C15H11NO6/c17-7-4-8-12(11(20)5-7)14(21)15(22)13(16-8)6-1-2-9(18)10(19)3-6/h1-5,17-20,22H,(H,16,21)
InChIKeyYLMUFIUFXGVKMX-UHFFFAOYSA-N
MW301.25 g/mol
LogP1.72
Rot. Bonds1

About 2-(3,4-dihydroxyphenyl)-3,5,7-trihydroxy-1H-quinolin-4-one

2-(3,4-dihydroxyphenyl)-3,5,7-trihydroxy-1H-quinolin-4-one (PubChem CID 15396467) has the molecular formula C15H11NO6 and a molecular weight of 301.25 g/mol. Its IUPAC name is 2-(3,4-dihydroxyphenyl)-3,5,7-trihydroxy-1H-quinolin-4-one.

Molecular Properties

Compound Name2-(3,4-dihydroxyphenyl)-3,5,7-trihydroxy-1H-quinolin-4-one
PubChem CID15396467
Molecular FormulaC15H11NO6
Molecular Weight301.25 g/mol
Exact Mass301.06
IUPAC Name2-(3,4-dihydroxyphenyl)-3,5,7-trihydroxy-1H-quinolin-4-one
SMILESO=c1c(O)c(-c2ccc(O)c(O)c2)[nH]c2cc(O)cc(O)c12
InChIInChI=1S/C15H11NO6/c17-7-4-8-12(11(20)5-7)14(21)15(22)13(16-8)6-1-2-9(18)10(19)3-6/h1-5,17-20,22H,(H,16,21)
InChIKeyYLMUFIUFXGVKMX-UHFFFAOYSA-N
XLogP1.72
TPSA134.01 Ų
H-Bond Donors6
H-Bond Acceptors6
Rotatable Bonds1
Heavy Atoms22
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500301.25
LogP ≤ 51.72
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 106

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 2-(3,4-dihydroxyphenyl)-3,5,7-trihydroxy-1H-quinolin-4-one?
The IUPAC name of 2-(3,4-dihydroxyphenyl)-3,5,7-trihydroxy-1H-quinolin-4-one (CID 15396467) is 2-(3,4-dihydroxyphenyl)-3,5,7-trihydroxy-1H-quinolin-4-one.
What is the SMILES notation for 2-(3,4-dihydroxyphenyl)-3,5,7-trihydroxy-1H-quinolin-4-one?
The canonical SMILES for 2-(3,4-dihydroxyphenyl)-3,5,7-trihydroxy-1H-quinolin-4-one is O=c1c(O)c(-c2ccc(O)c(O)c2)[nH]c2cc(O)cc(O)c12.
What is the InChIKey of 2-(3,4-dihydroxyphenyl)-3,5,7-trihydroxy-1H-quinolin-4-one?
The InChIKey is YLMUFIUFXGVKMX-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H11NO6/c17-7-4-8-12(11(20)5-7)14(21)15(22)13(16-8)6-1-2-9(18)10(19)3-6/h1-5,17-20,22H,(H,16,21).
What are the key properties of 2-(3,4-dihydroxyphenyl)-3,5,7-trihydroxy-1H-quinolin-4-one?
2-(3,4-dihydroxyphenyl)-3,5,7-trihydroxy-1H-quinolin-4-one has a molecular weight of 301.25 g/mol, XLogP of 1.72, 1 rotatable bonds, 6 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3,4-dihydroxyphenyl)-3,5,7-trihydroxy-1H-quinolin-4-one is sourced from PubChem (CID 15396467), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).