2-(pyridin-1-ium-1-yliminomethyl)phenol

C12H11N2O+ — CID 2303118

IUPAC2-(pyridin-1-ium-1-yliminomethyl)phenol
SMILESOc1ccccc1C=N[n+]1ccccc1
InChIInChI=1S/C12H10N2O/c15-12-7-3-2-6-11(12)10-13-14-8-4-1-5-9-14/h1-10H/p+1
InChIKeyDJCZMDVKQMIRJS-UHFFFAOYSA-O
MW199.23 g/mol
LogP1.56
Rot. Bonds2

About 2-(pyridin-1-ium-1-yliminomethyl)phenol

2-(pyridin-1-ium-1-yliminomethyl)phenol (PubChem CID 2303118) has the molecular formula C12H11N2O+ and a molecular weight of 199.23 g/mol. Its IUPAC name is 2-(pyridin-1-ium-1-yliminomethyl)phenol.

Molecular Properties

Compound Name2-(pyridin-1-ium-1-yliminomethyl)phenol
PubChem CID2303118
Molecular FormulaC12H11N2O+
Molecular Weight199.23 g/mol
Exact Mass199.09
IUPAC Name2-(pyridin-1-ium-1-yliminomethyl)phenol
SMILESOc1ccccc1C=N[n+]1ccccc1
InChIInChI=1S/C12H10N2O/c15-12-7-3-2-6-11(12)10-13-14-8-4-1-5-9-14/h1-10H/p+1
InChIKeyDJCZMDVKQMIRJS-UHFFFAOYSA-O
XLogP1.56
TPSA36.47 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500199.23
LogP ≤ 51.56
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'hzone_phenol_A(479)', 'substructure': 'N/A'}, {'alert_name': 'imine_1', '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-(pyridin-1-ium-1-yliminomethyl)phenol?
The IUPAC name of 2-(pyridin-1-ium-1-yliminomethyl)phenol (CID 2303118) is 2-(pyridin-1-ium-1-yliminomethyl)phenol.
What is the SMILES notation for 2-(pyridin-1-ium-1-yliminomethyl)phenol?
The canonical SMILES for 2-(pyridin-1-ium-1-yliminomethyl)phenol is Oc1ccccc1C=N[n+]1ccccc1.
What is the InChIKey of 2-(pyridin-1-ium-1-yliminomethyl)phenol?
The InChIKey is DJCZMDVKQMIRJS-UHFFFAOYSA-O. The full InChI is InChI=1S/C12H10N2O/c15-12-7-3-2-6-11(12)10-13-14-8-4-1-5-9-14/h1-10H/p+1.
What are the key properties of 2-(pyridin-1-ium-1-yliminomethyl)phenol?
2-(pyridin-1-ium-1-yliminomethyl)phenol has a molecular weight of 199.23 g/mol, XLogP of 1.56, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(pyridin-1-ium-1-yliminomethyl)phenol is sourced from PubChem (CID 2303118), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).