2-[(E)-pyridin-1-ium-1-yliminomethyl]phenol

C12H11N2O+ — CID 135519981

IUPAC2-[(E)-pyridin-1-ium-1-yliminomethyl]phenol
SMILESOc1ccccc1/C=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-[(E)-pyridin-1-ium-1-yliminomethyl]phenol

2-[(E)-pyridin-1-ium-1-yliminomethyl]phenol (PubChem CID 135519981) has the molecular formula C12H11N2O+ and a molecular weight of 199.23 g/mol. Its IUPAC name is 2-[(E)-pyridin-1-ium-1-yliminomethyl]phenol.

Molecular Properties

Compound Name2-[(E)-pyridin-1-ium-1-yliminomethyl]phenol
PubChem CID135519981
Molecular FormulaC12H11N2O+
Molecular Weight199.23 g/mol
Exact Mass199.09
IUPAC Name2-[(E)-pyridin-1-ium-1-yliminomethyl]phenol
SMILESOc1ccccc1/C=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-[(E)-pyridin-1-ium-1-yliminomethyl]phenol?
The IUPAC name of 2-[(E)-pyridin-1-ium-1-yliminomethyl]phenol (CID 135519981) is 2-[(E)-pyridin-1-ium-1-yliminomethyl]phenol.
What is the SMILES notation for 2-[(E)-pyridin-1-ium-1-yliminomethyl]phenol?
The canonical SMILES for 2-[(E)-pyridin-1-ium-1-yliminomethyl]phenol is Oc1ccccc1/C=N/[n+]1ccccc1.
What is the InChIKey of 2-[(E)-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-[(E)-pyridin-1-ium-1-yliminomethyl]phenol?
2-[(E)-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-[(E)-pyridin-1-ium-1-yliminomethyl]phenol is sourced from PubChem (CID 135519981), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).