5-(6-hydroxynaphthalen-2-yl)benzene-1,2,3-triol

C16H12O4 — CID 25062609

IUPAC5-(6-hydroxynaphthalen-2-yl)benzene-1,2,3-triol
SMILESOc1ccc2cc(-c3cc(O)c(O)c(O)c3)ccc2c1
InChIInChI=1S/C16H12O4/c17-13-4-3-9-5-10(1-2-11(9)6-13)12-7-14(18)16(20)15(19)8-12/h1-8,17-20H
InChIKeyPBTSXIZGBMXUHW-UHFFFAOYSA-N
MW268.27 g/mol
LogP3.33
Rot. Bonds1

About 5-(6-hydroxynaphthalen-2-yl)benzene-1,2,3-triol

5-(6-hydroxynaphthalen-2-yl)benzene-1,2,3-triol (PubChem CID 25062609) has the molecular formula C16H12O4 and a molecular weight of 268.27 g/mol. Its IUPAC name is 5-(6-hydroxynaphthalen-2-yl)benzene-1,2,3-triol.

Molecular Properties

Compound Name5-(6-hydroxynaphthalen-2-yl)benzene-1,2,3-triol
PubChem CID25062609
Molecular FormulaC16H12O4
Molecular Weight268.27 g/mol
Exact Mass268.07
IUPAC Name5-(6-hydroxynaphthalen-2-yl)benzene-1,2,3-triol
SMILESOc1ccc2cc(-c3cc(O)c(O)c(O)c3)ccc2c1
InChIInChI=1S/C16H12O4/c17-13-4-3-9-5-10(1-2-11(9)6-13)12-7-14(18)16(20)15(19)8-12/h1-8,17-20H
InChIKeyPBTSXIZGBMXUHW-UHFFFAOYSA-N
XLogP3.33
TPSA80.92 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500268.27
LogP ≤ 53.33
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

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 5-(6-hydroxynaphthalen-2-yl)benzene-1,2,3-triol?
The IUPAC name of 5-(6-hydroxynaphthalen-2-yl)benzene-1,2,3-triol (CID 25062609) is 5-(6-hydroxynaphthalen-2-yl)benzene-1,2,3-triol.
What is the SMILES notation for 5-(6-hydroxynaphthalen-2-yl)benzene-1,2,3-triol?
The canonical SMILES for 5-(6-hydroxynaphthalen-2-yl)benzene-1,2,3-triol is Oc1ccc2cc(-c3cc(O)c(O)c(O)c3)ccc2c1.
What is the InChIKey of 5-(6-hydroxynaphthalen-2-yl)benzene-1,2,3-triol?
The InChIKey is PBTSXIZGBMXUHW-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H12O4/c17-13-4-3-9-5-10(1-2-11(9)6-13)12-7-14(18)16(20)15(19)8-12/h1-8,17-20H.
What are the key properties of 5-(6-hydroxynaphthalen-2-yl)benzene-1,2,3-triol?
5-(6-hydroxynaphthalen-2-yl)benzene-1,2,3-triol has a molecular weight of 268.27 g/mol, XLogP of 3.33, 1 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(6-hydroxynaphthalen-2-yl)benzene-1,2,3-triol is sourced from PubChem (CID 25062609), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).