2-(3-hydroxypyridin-1-ium-1-yl)benzene-1,4-diol chloride

C11H10ClNO3 — CID 44887348

IUPAC2-(3-hydroxypyridin-1-ium-1-yl)benzene-1,4-diol chloride
SMILESOc1ccc(O)c(-[n+]2cccc(O)c2)c1.[Cl-]
InChIInChI=1S/C11H9NO3.ClH/c13-8-3-4-11(15)10(6-8)12-5-1-2-9(14)7-12;/h1-7H,(H2-,13,14,15);1H
InChIKeyAKTCGGWQVYHFNL-UHFFFAOYSA-N
MW239.66 g/mol
LogP-1.92
Rot. Bonds1

About 2-(3-hydroxypyridin-1-ium-1-yl)benzene-1,4-diol chloride

2-(3-hydroxypyridin-1-ium-1-yl)benzene-1,4-diol chloride (PubChem CID 44887348) has the molecular formula C11H10ClNO3 and a molecular weight of 239.66 g/mol. Its IUPAC name is 2-(3-hydroxypyridin-1-ium-1-yl)benzene-1,4-diol chloride.

Molecular Properties

Compound Name2-(3-hydroxypyridin-1-ium-1-yl)benzene-1,4-diol chloride
PubChem CID44887348
Molecular FormulaC11H10ClNO3
Molecular Weight239.66 g/mol
Exact Mass239.03
IUPAC Name2-(3-hydroxypyridin-1-ium-1-yl)benzene-1,4-diol chloride
SMILESOc1ccc(O)c(-[n+]2cccc(O)c2)c1.[Cl-]
InChIInChI=1S/C11H9NO3.ClH/c13-8-3-4-11(15)10(6-8)12-5-1-2-9(14)7-12;/h1-7H,(H2-,13,14,15);1H
InChIKeyAKTCGGWQVYHFNL-UHFFFAOYSA-N
XLogP-1.92
TPSA64.57 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500239.66
LogP ≤ 5-1.92
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'hydroquinone', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-(3-hydroxypyridin-1-ium-1-yl)benzene-1,4-diol chloride?
The IUPAC name of 2-(3-hydroxypyridin-1-ium-1-yl)benzene-1,4-diol chloride (CID 44887348) is 2-(3-hydroxypyridin-1-ium-1-yl)benzene-1,4-diol chloride.
What is the SMILES notation for 2-(3-hydroxypyridin-1-ium-1-yl)benzene-1,4-diol chloride?
The canonical SMILES for 2-(3-hydroxypyridin-1-ium-1-yl)benzene-1,4-diol chloride is Oc1ccc(O)c(-[n+]2cccc(O)c2)c1.[Cl-].
What is the InChIKey of 2-(3-hydroxypyridin-1-ium-1-yl)benzene-1,4-diol chloride?
The InChIKey is AKTCGGWQVYHFNL-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H9NO3.ClH/c13-8-3-4-11(15)10(6-8)12-5-1-2-9(14)7-12;/h1-7H,(H2-,13,14,15);1H.
What are the key properties of 2-(3-hydroxypyridin-1-ium-1-yl)benzene-1,4-diol chloride?
2-(3-hydroxypyridin-1-ium-1-yl)benzene-1,4-diol chloride has a molecular weight of 239.66 g/mol, XLogP of -1.92, 1 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3-hydroxypyridin-1-ium-1-yl)benzene-1,4-diol chloride is sourced from PubChem (CID 44887348), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).