2-[(4-hydroxyphenyl)methyl]-1-oxidopyridin-1-ium-3-ol

C12H11NO3 — CID 1425163

IUPAC2-[(4-hydroxyphenyl)methyl]-1-oxidopyridin-1-ium-3-ol
SMILES[O-][n+]1cccc(O)c1Cc1ccc(O)cc1
InChIInChI=1S/C12H11NO3/c14-10-5-3-9(4-6-10)8-11-12(15)2-1-7-13(11)16/h1-7,14-15H,8H2
InChIKeyJFKYNBRDJCHEGZ-UHFFFAOYSA-N
MW217.22 g/mol
LogP1.32
Rot. Bonds2

About 2-[(4-hydroxyphenyl)methyl]-1-oxidopyridin-1-ium-3-ol

2-[(4-hydroxyphenyl)methyl]-1-oxidopyridin-1-ium-3-ol (PubChem CID 1425163) has the molecular formula C12H11NO3 and a molecular weight of 217.22 g/mol. Its IUPAC name is 2-[(4-hydroxyphenyl)methyl]-1-oxidopyridin-1-ium-3-ol.

Molecular Properties

Compound Name2-[(4-hydroxyphenyl)methyl]-1-oxidopyridin-1-ium-3-ol
PubChem CID1425163
Molecular FormulaC12H11NO3
Molecular Weight217.22 g/mol
Exact Mass217.07
IUPAC Name2-[(4-hydroxyphenyl)methyl]-1-oxidopyridin-1-ium-3-ol
SMILES[O-][n+]1cccc(O)c1Cc1ccc(O)cc1
InChIInChI=1S/C12H11NO3/c14-10-5-3-9(4-6-10)8-11-12(15)2-1-7-13(11)16/h1-7,14-15H,8H2
InChIKeyJFKYNBRDJCHEGZ-UHFFFAOYSA-N
XLogP1.32
TPSA67.40 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500217.22
LogP ≤ 51.32
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'N_oxide', '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-[(4-hydroxyphenyl)methyl]-1-oxidopyridin-1-ium-3-ol?
The IUPAC name of 2-[(4-hydroxyphenyl)methyl]-1-oxidopyridin-1-ium-3-ol (CID 1425163) is 2-[(4-hydroxyphenyl)methyl]-1-oxidopyridin-1-ium-3-ol.
What is the SMILES notation for 2-[(4-hydroxyphenyl)methyl]-1-oxidopyridin-1-ium-3-ol?
The canonical SMILES for 2-[(4-hydroxyphenyl)methyl]-1-oxidopyridin-1-ium-3-ol is [O-][n+]1cccc(O)c1Cc1ccc(O)cc1.
What is the InChIKey of 2-[(4-hydroxyphenyl)methyl]-1-oxidopyridin-1-ium-3-ol?
The InChIKey is JFKYNBRDJCHEGZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H11NO3/c14-10-5-3-9(4-6-10)8-11-12(15)2-1-7-13(11)16/h1-7,14-15H,8H2.
What are the key properties of 2-[(4-hydroxyphenyl)methyl]-1-oxidopyridin-1-ium-3-ol?
2-[(4-hydroxyphenyl)methyl]-1-oxidopyridin-1-ium-3-ol has a molecular weight of 217.22 g/mol, XLogP of 1.32, 2 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(4-hydroxyphenyl)methyl]-1-oxidopyridin-1-ium-3-ol is sourced from PubChem (CID 1425163), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).