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

C12H11IN2O — CID 135519980

IUPAC2-[(E)-pyridin-1-ium-1-yliminomethyl]phenol iodide
SMILESOc1ccccc1/C=N/[n+]1ccccc1.[I-]
InChIInChI=1S/C12H10N2O.HI/c15-12-7-3-2-6-11(12)10-13-14-8-4-1-5-9-14;/h1-10H;1H
InChIKeyPNHIGDBLKRULBT-UHFFFAOYSA-N
MW326.14 g/mol
LogP-1.43
Rot. Bonds2

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

2-[(E)-pyridin-1-ium-1-yliminomethyl]phenol iodide (PubChem CID 135519980) has the molecular formula C12H11IN2O and a molecular weight of 326.14 g/mol. Its IUPAC name is 2-[(E)-pyridin-1-ium-1-yliminomethyl]phenol iodide.

Molecular Properties

Compound Name2-[(E)-pyridin-1-ium-1-yliminomethyl]phenol iodide
PubChem CID135519980
Molecular FormulaC12H11IN2O
Molecular Weight326.14 g/mol
Exact Mass325.99
IUPAC Name2-[(E)-pyridin-1-ium-1-yliminomethyl]phenol iodide
SMILESOc1ccccc1/C=N/[n+]1ccccc1.[I-]
InChIInChI=1S/C12H10N2O.HI/c15-12-7-3-2-6-11(12)10-13-14-8-4-1-5-9-14;/h1-10H;1H
InChIKeyPNHIGDBLKRULBT-UHFFFAOYSA-N
XLogP-1.43
TPSA36.47 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500326.14
LogP ≤ 5-1.43
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': 'iodine', '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 iodide?
The IUPAC name of 2-[(E)-pyridin-1-ium-1-yliminomethyl]phenol iodide (CID 135519980) is 2-[(E)-pyridin-1-ium-1-yliminomethyl]phenol iodide.
What is the SMILES notation for 2-[(E)-pyridin-1-ium-1-yliminomethyl]phenol iodide?
The canonical SMILES for 2-[(E)-pyridin-1-ium-1-yliminomethyl]phenol iodide is Oc1ccccc1/C=N/[n+]1ccccc1.[I-].
What is the InChIKey of 2-[(E)-pyridin-1-ium-1-yliminomethyl]phenol iodide?
The InChIKey is PNHIGDBLKRULBT-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H10N2O.HI/c15-12-7-3-2-6-11(12)10-13-14-8-4-1-5-9-14;/h1-10H;1H.
What are the key properties of 2-[(E)-pyridin-1-ium-1-yliminomethyl]phenol iodide?
2-[(E)-pyridin-1-ium-1-yliminomethyl]phenol iodide has a molecular weight of 326.14 g/mol, XLogP of -1.43, 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 iodide is sourced from PubChem (CID 135519980), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).