1-benzyl-4-chloro-1-oxido-2H-pyridin-1-ium-3-carbaldehyde

C13H12ClNO2 — CID 87941228

IUPAC1-benzyl-4-chloro-1-oxido-2H-pyridin-1-ium-3-carbaldehyde
SMILESO=CC1=C(Cl)C=C[N+]([O-])(Cc2ccccc2)C1
InChIInChI=1S/C13H12ClNO2/c14-13-6-7-15(17,9-12(13)10-16)8-11-4-2-1-3-5-11/h1-7,10H,8-9H2
InChIKeyOZBOLYXMLHXEPA-UHFFFAOYSA-N
MW249.70 g/mol
LogP2.72
Rot. Bonds3

About 1-benzyl-4-chloro-1-oxido-2H-pyridin-1-ium-3-carbaldehyde

1-benzyl-4-chloro-1-oxido-2H-pyridin-1-ium-3-carbaldehyde (PubChem CID 87941228) has the molecular formula C13H12ClNO2 and a molecular weight of 249.70 g/mol. Its IUPAC name is 1-benzyl-4-chloro-1-oxido-2H-pyridin-1-ium-3-carbaldehyde.

Molecular Properties

Compound Name1-benzyl-4-chloro-1-oxido-2H-pyridin-1-ium-3-carbaldehyde
PubChem CID87941228
Molecular FormulaC13H12ClNO2
Molecular Weight249.70 g/mol
Exact Mass249.06
IUPAC Name1-benzyl-4-chloro-1-oxido-2H-pyridin-1-ium-3-carbaldehyde
SMILESO=CC1=C(Cl)C=C[N+]([O-])(Cc2ccccc2)C1
InChIInChI=1S/C13H12ClNO2/c14-13-6-7-15(17,9-12(13)10-16)8-11-4-2-1-3-5-11/h1-7,10H,8-9H2
InChIKeyOZBOLYXMLHXEPA-UHFFFAOYSA-N
XLogP2.72
TPSA40.13 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500249.70
LogP ≤ 52.72
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_2', 'substructure': 'N/A'}

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Related Compounds

Macaridine
CID 636583
1-Benzyl-1,2,3,6-tetrahydropyridine-4-carbaldehyde
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CID 96600000
1-[(3,4-Difluorophenyl)methyl]-2-(oxomethylidene)pyridine-3-carbaldehyde
CID 143605202
5-Chloro-2-(2,6-difluorophenyl)-1-ethyl-6-methylidenepyridine-3-carbaldehyde
CID 146397202
1-[(4-Methylphenyl)methyl]-2-selanylidenepyridine-3-carbaldehyde
CID 134913936
(5E)-1-benzyl-4-chloro-5-(hydroxymethylidene)-2,6-dihydropyridine-3-carbaldehyde
CID 178326434
1-(4-Fluorobenzyl)-2-oxo-1,2-dihydropyridine-3-carbaldehyde
CID 96600001
2-Methylidene-1-[(3,4,5-trifluorophenyl)methyl]pyridine-3-carbaldehyde
CID 143605067
1-[(2-Fluorophenyl)methyl]-2-oxo-1,2-dihydropyridine-3-carbaldehyde
CID 168030679
1-Benzyl-4-chloro-2-oxopyridine-3-carbaldehyde
CID 10308067
1-Benzyl-4-chloropyridin-2-one
CID 10878660

Frequently Asked Questions

What is the IUPAC name of 1-benzyl-4-chloro-1-oxido-2H-pyridin-1-ium-3-carbaldehyde?
The IUPAC name of 1-benzyl-4-chloro-1-oxido-2H-pyridin-1-ium-3-carbaldehyde (CID 87941228) is 1-benzyl-4-chloro-1-oxido-2H-pyridin-1-ium-3-carbaldehyde.
What is the SMILES notation for 1-benzyl-4-chloro-1-oxido-2H-pyridin-1-ium-3-carbaldehyde?
The canonical SMILES for 1-benzyl-4-chloro-1-oxido-2H-pyridin-1-ium-3-carbaldehyde is O=CC1=C(Cl)C=C[N+]([O-])(Cc2ccccc2)C1.
What is the InChIKey of 1-benzyl-4-chloro-1-oxido-2H-pyridin-1-ium-3-carbaldehyde?
The InChIKey is OZBOLYXMLHXEPA-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H12ClNO2/c14-13-6-7-15(17,9-12(13)10-16)8-11-4-2-1-3-5-11/h1-7,10H,8-9H2.
What are the key properties of 1-benzyl-4-chloro-1-oxido-2H-pyridin-1-ium-3-carbaldehyde?
1-benzyl-4-chloro-1-oxido-2H-pyridin-1-ium-3-carbaldehyde has a molecular weight of 249.70 g/mol, XLogP of 2.72, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-benzyl-4-chloro-1-oxido-2H-pyridin-1-ium-3-carbaldehyde is sourced from PubChem (CID 87941228), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).