2-pyridin-1-ium-1-ylphenolate

C11H9NO — CID 15853511

IUPAC2-pyridin-1-ium-1-ylphenolate
SMILES[O-]c1ccccc1-[n+]1ccccc1
InChIInChI=1S/C11H9NO/c13-11-7-3-2-6-10(11)12-8-4-1-5-9-12/h1-9H
InChIKeyBXQUBDFLNMMEEJ-UHFFFAOYSA-N
MW171.20 g/mol
LogP1.04
Rot. Bonds1

About 2-pyridin-1-ium-1-ylphenolate

2-pyridin-1-ium-1-ylphenolate (PubChem CID 15853511) has the molecular formula C11H9NO and a molecular weight of 171.20 g/mol. Its IUPAC name is 2-pyridin-1-ium-1-ylphenolate.

Molecular Properties

Compound Name2-pyridin-1-ium-1-ylphenolate
PubChem CID15853511
Molecular FormulaC11H9NO
Molecular Weight171.20 g/mol
Exact Mass171.07
IUPAC Name2-pyridin-1-ium-1-ylphenolate
SMILES[O-]c1ccccc1-[n+]1ccccc1
InChIInChI=1S/C11H9NO/c13-11-7-3-2-6-10(11)12-8-4-1-5-9-12/h1-9H
InChIKeyBXQUBDFLNMMEEJ-UHFFFAOYSA-N
XLogP1.04
TPSA26.94 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds1
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500171.20
LogP ≤ 51.04
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

2-Pmap
CID 14936865
p-(1H-Pyrrol-1-yl)phenol
CID 90072
2-(Pyridin-3-Yloxy)Aniline
CID 12673493
Pyridinium, 3-hydroxy-1-phenyl-, chloride
CID 27569
pyridinium, 3-hydroxy-1-methyl-, hydroxide, inner salt
CID 141169
2-(1H-Pyrrol-1-Yl)Phenol
CID 712334
Isonicotinamidine, N-(o-hydroxyphenyl)-
CID 31994
2-Methoxy-N-(4-pyridinylmethylene)benzenamine monohydrochloride
CID 3058419
2-(Pyridin-4-yloxy)aniline
CID 3330580
2-(Pyridin-2-yloxy)aniline
CID 13150572
N-(2,5-Dihydroxyphenyl)pyridinium(1+)
CID 411955
1-[2-(Difluoromethoxy)phenyl]pyrrole
CID 2100735

Frequently Asked Questions

What is the IUPAC name of 2-pyridin-1-ium-1-ylphenolate?
The IUPAC name of 2-pyridin-1-ium-1-ylphenolate (CID 15853511) is 2-pyridin-1-ium-1-ylphenolate.
What is the SMILES notation for 2-pyridin-1-ium-1-ylphenolate?
The canonical SMILES for 2-pyridin-1-ium-1-ylphenolate is [O-]c1ccccc1-[n+]1ccccc1.
What is the InChIKey of 2-pyridin-1-ium-1-ylphenolate?
The InChIKey is BXQUBDFLNMMEEJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H9NO/c13-11-7-3-2-6-10(11)12-8-4-1-5-9-12/h1-9H.
What are the key properties of 2-pyridin-1-ium-1-ylphenolate?
2-pyridin-1-ium-1-ylphenolate has a molecular weight of 171.20 g/mol, XLogP of 1.04, 1 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2-pyridin-1-ium-1-ylphenolate is sourced from PubChem (CID 15853511), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).