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

C14H13ClN2O2 — CID 135896181

IUPAC2-[4-[(E)-hydroxyiminomethyl]pyridin-1-ium-1-yl]-1-phenylethanone chloride
SMILESO=C(C[n+]1ccc(/C=N/O)cc1)c1ccccc1.[Cl-]
InChIInChI=1S/C14H12N2O2.ClH/c17-14(13-4-2-1-3-5-13)11-16-8-6-12(7-9-16)10-15-18;/h1-10H,11H2;1H
InChIKeyUPKWZZLZMIFLQV-UHFFFAOYSA-N
MW276.72 g/mol
LogP-1.33
Rot. Bonds4

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

2-[4-[(E)-hydroxyiminomethyl]pyridin-1-ium-1-yl]-1-phenylethanone chloride (PubChem CID 135896181) has the molecular formula C14H13ClN2O2 and a molecular weight of 276.72 g/mol. Its IUPAC name is 2-[4-[(E)-hydroxyiminomethyl]pyridin-1-ium-1-yl]-1-phenylethanone chloride.

Molecular Properties

Compound Name2-[4-[(E)-hydroxyiminomethyl]pyridin-1-ium-1-yl]-1-phenylethanone chloride
PubChem CID135896181
Molecular FormulaC14H13ClN2O2
Molecular Weight276.72 g/mol
Exact Mass276.07
IUPAC Name2-[4-[(E)-hydroxyiminomethyl]pyridin-1-ium-1-yl]-1-phenylethanone chloride
SMILESO=C(C[n+]1ccc(/C=N/O)cc1)c1ccccc1.[Cl-]
InChIInChI=1S/C14H12N2O2.ClH/c17-14(13-4-2-1-3-5-13)11-16-8-6-12(7-9-16)10-15-18;/h1-10H,11H2;1H
InChIKeyUPKWZZLZMIFLQV-UHFFFAOYSA-N
XLogP-1.33
TPSA53.54 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500276.72
LogP ≤ 5-1.33
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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Related Compounds

2-[4-[(Z)-hydroxyiminomethyl]pyridin-1-ium-1-yl]-1-phenylethanone
CID 135765089
1-(4-chlorophenyl)-2-[4-(hydroxyiminomethyl)pyridin-1-ium-1-yl]ethanone
CID 137228567
2-[4-(hydroxyiminomethyl)pyridin-1-ium-1-yl]-1-(4-methoxyphenyl)ethanone bromide
CID 137228570
[(Z)-(1-phenacylpyridin-1-ium-4-yl)methylideneamino] acetate
CID 51057685
2-[2-[(Z)-hydroxyiminomethyl]pyridin-1-ium-1-yl]-1-phenylethanone
CID 135683473
azane;1-phenyl-2-pyridin-1-ium-1-ylethanone
CID 175247210
tris(1-phenyl-2-pyridin-1-ium-1-ylethanone);tribromide
CID 174706488
N,N-dibenzyl-2-[4-[(E)-hydroxyiminomethyl]pyridin-1-ium-1-yl]acetamide
CID 135472728
2-amino-1-(1-phenacylpyridin-1-ium-4-yl)ethanone
CID 170860195
1-phenyl-2-pyrazin-1-ium-1-ylethanone;hydrobromide
CID 126958750
2,2-dimethyl-1-(1-phenacylpyridin-1-ium-4-yl)propan-1-one
CID 139732290
1-phenyl-2-(4-pyridin-4-ylpyridin-1-ium-1-yl)ethanone bromide
CID 44783997

Frequently Asked Questions

What is the IUPAC name of 2-[4-[(E)-hydroxyiminomethyl]pyridin-1-ium-1-yl]-1-phenylethanone chloride?
The IUPAC name of 2-[4-[(E)-hydroxyiminomethyl]pyridin-1-ium-1-yl]-1-phenylethanone chloride (CID 135896181) is 2-[4-[(E)-hydroxyiminomethyl]pyridin-1-ium-1-yl]-1-phenylethanone chloride.
What is the SMILES notation for 2-[4-[(E)-hydroxyiminomethyl]pyridin-1-ium-1-yl]-1-phenylethanone chloride?
The canonical SMILES for 2-[4-[(E)-hydroxyiminomethyl]pyridin-1-ium-1-yl]-1-phenylethanone chloride is O=C(C[n+]1ccc(/C=N/O)cc1)c1ccccc1.[Cl-].
What is the InChIKey of 2-[4-[(E)-hydroxyiminomethyl]pyridin-1-ium-1-yl]-1-phenylethanone chloride?
The InChIKey is UPKWZZLZMIFLQV-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H12N2O2.ClH/c17-14(13-4-2-1-3-5-13)11-16-8-6-12(7-9-16)10-15-18;/h1-10H,11H2;1H.
What are the key properties of 2-[4-[(E)-hydroxyiminomethyl]pyridin-1-ium-1-yl]-1-phenylethanone chloride?
2-[4-[(E)-hydroxyiminomethyl]pyridin-1-ium-1-yl]-1-phenylethanone chloride has a molecular weight of 276.72 g/mol, XLogP of -1.33, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[(E)-hydroxyiminomethyl]pyridin-1-ium-1-yl]-1-phenylethanone chloride is sourced from PubChem (CID 135896181), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).