2-[4-[(Z)-hydroxyiminomethyl]pyridin-1-ium-1-yl]-1-phenylethanone

C14H13N2O2+ — CID 135765089

IUPAC2-[4-[(Z)-hydroxyiminomethyl]pyridin-1-ium-1-yl]-1-phenylethanone
SMILESO=C(C[n+]1ccc(/C=N\O)cc1)c1ccccc1
InChIInChI=1S/C14H12N2O2/c17-14(13-4-2-1-3-5-13)11-16-8-6-12(7-9-16)10-15-18/h1-10H,11H2/p+1
InChIKeyNURFZUZFYURQHB-UHFFFAOYSA-O
MW241.27 g/mol
LogP1.67
Rot. Bonds4

About 2-[4-[(Z)-hydroxyiminomethyl]pyridin-1-ium-1-yl]-1-phenylethanone

2-[4-[(Z)-hydroxyiminomethyl]pyridin-1-ium-1-yl]-1-phenylethanone (PubChem CID 135765089) has the molecular formula C14H13N2O2+ and a molecular weight of 241.27 g/mol. Its IUPAC name is 2-[4-[(Z)-hydroxyiminomethyl]pyridin-1-ium-1-yl]-1-phenylethanone.

Molecular Properties

Compound Name2-[4-[(Z)-hydroxyiminomethyl]pyridin-1-ium-1-yl]-1-phenylethanone
PubChem CID135765089
Molecular FormulaC14H13N2O2+
Molecular Weight241.27 g/mol
Exact Mass241.10
IUPAC Name2-[4-[(Z)-hydroxyiminomethyl]pyridin-1-ium-1-yl]-1-phenylethanone
SMILESO=C(C[n+]1ccc(/C=N\O)cc1)c1ccccc1
InChIInChI=1S/C14H12N2O2/c17-14(13-4-2-1-3-5-13)11-16-8-6-12(7-9-16)10-15-18/h1-10H,11H2/p+1
InChIKeyNURFZUZFYURQHB-UHFFFAOYSA-O
XLogP1.67
TPSA53.54 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500241.27
LogP ≤ 51.67
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'oxime_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', '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-[(Z)-hydroxyiminomethyl]pyridin-1-ium-1-yl]-1-phenylethanone?
The IUPAC name of 2-[4-[(Z)-hydroxyiminomethyl]pyridin-1-ium-1-yl]-1-phenylethanone (CID 135765089) is 2-[4-[(Z)-hydroxyiminomethyl]pyridin-1-ium-1-yl]-1-phenylethanone.
What is the SMILES notation for 2-[4-[(Z)-hydroxyiminomethyl]pyridin-1-ium-1-yl]-1-phenylethanone?
The canonical SMILES for 2-[4-[(Z)-hydroxyiminomethyl]pyridin-1-ium-1-yl]-1-phenylethanone is O=C(C[n+]1ccc(/C=N\O)cc1)c1ccccc1.
What is the InChIKey of 2-[4-[(Z)-hydroxyiminomethyl]pyridin-1-ium-1-yl]-1-phenylethanone?
The InChIKey is NURFZUZFYURQHB-UHFFFAOYSA-O. The full InChI is InChI=1S/C14H12N2O2/c17-14(13-4-2-1-3-5-13)11-16-8-6-12(7-9-16)10-15-18/h1-10H,11H2/p+1.
What are the key properties of 2-[4-[(Z)-hydroxyiminomethyl]pyridin-1-ium-1-yl]-1-phenylethanone?
2-[4-[(Z)-hydroxyiminomethyl]pyridin-1-ium-1-yl]-1-phenylethanone has a molecular weight of 241.27 g/mol, XLogP of 1.67, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[(Z)-hydroxyiminomethyl]pyridin-1-ium-1-yl]-1-phenylethanone is sourced from PubChem (CID 135765089), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).