1-(4-chlorophenyl)-2-[4-(hydroxyiminomethyl)pyridin-1-ium-1-yl]ethanone

C14H12ClN2O2+ — CID 137228567

IUPAC1-(4-chlorophenyl)-2-[4-(hydroxyiminomethyl)pyridin-1-ium-1-yl]ethanone
SMILESO=C(C[n+]1ccc(C=NO)cc1)c1ccc(Cl)cc1
InChIInChI=1S/C14H11ClN2O2/c15-13-3-1-12(2-4-13)14(18)10-17-7-5-11(6-8-17)9-16-19/h1-9H,10H2/p+1
InChIKeyDLYGGLMKCBXJFG-UHFFFAOYSA-O
MW275.72 g/mol
LogP2.32
Rot. Bonds4

About 1-(4-chlorophenyl)-2-[4-(hydroxyiminomethyl)pyridin-1-ium-1-yl]ethanone

1-(4-chlorophenyl)-2-[4-(hydroxyiminomethyl)pyridin-1-ium-1-yl]ethanone (PubChem CID 137228567) has the molecular formula C14H12ClN2O2+ and a molecular weight of 275.72 g/mol. Its IUPAC name is 1-(4-chlorophenyl)-2-[4-(hydroxyiminomethyl)pyridin-1-ium-1-yl]ethanone.

Molecular Properties

Compound Name1-(4-chlorophenyl)-2-[4-(hydroxyiminomethyl)pyridin-1-ium-1-yl]ethanone
PubChem CID137228567
Molecular FormulaC14H12ClN2O2+
Molecular Weight275.72 g/mol
Exact Mass275.06
IUPAC Name1-(4-chlorophenyl)-2-[4-(hydroxyiminomethyl)pyridin-1-ium-1-yl]ethanone
SMILESO=C(C[n+]1ccc(C=NO)cc1)c1ccc(Cl)cc1
InChIInChI=1S/C14H11ClN2O2/c15-13-3-1-12(2-4-13)14(18)10-17-7-5-11(6-8-17)9-16-19/h1-9H,10H2/p+1
InChIKeyDLYGGLMKCBXJFG-UHFFFAOYSA-O
XLogP2.32
TPSA53.54 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500275.72
LogP ≤ 52.32
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
2-[4-[(E)-hydroxyiminomethyl]pyridin-1-ium-1-yl]-1-phenylethanone chloride
CID 135896181
1-(4-chlorophenyl)-2-(4-chloropyridin-1-ium-1-yl)ethanone iodide
CID 88819755
2-[4-(hydroxyiminomethyl)pyridin-1-ium-1-yl]-1-(4-methoxyphenyl)ethanone bromide
CID 137228570
1-(4-chlorophenyl)-2-(4-ethylpyridin-1-ium-1-yl)ethanone
CID 8857646
1-(4-chlorophenyl)-2-[4-[(4-chlorophenyl)methyl]pyridin-1-ium-1-yl]ethanone bromide
CID 44788768
1-(4-bromophenyl)-2-(4-chloropyridin-1-ium-1-yl)ethanone chloride
CID 88818973
(NE)-N-[[1-[2-[4-[(E)-hydroxyiminomethyl]pyridin-1-ium-1-yl]ethyl]pyridin-1-ium-4-yl]methylidene]hydroxylamine bromide
CID 137093036
2-(4-chloropyridin-1-ium-1-yl)-1-(4-nitrophenyl)ethanone
CID 54375316
1-[2-(4-chlorophenyl)-2-oxoethyl]-N-(2-hydroxyethyl)pyridin-1-ium-4-carboxamide
CID 2313031
(NZ)-N-[[1-[4-[4-[(Z)-hydroxyiminomethyl]pyridin-1-ium-1-yl]butyl]pyridin-1-ium-4-yl]methylidene]hydroxylamine
CID 135765071
(NZ)-N-[(1-methylpyridin-1-ium-4-yl)methylidene]hydroxylamine
CID 135603327

Frequently Asked Questions

What is the IUPAC name of 1-(4-chlorophenyl)-2-[4-(hydroxyiminomethyl)pyridin-1-ium-1-yl]ethanone?
The IUPAC name of 1-(4-chlorophenyl)-2-[4-(hydroxyiminomethyl)pyridin-1-ium-1-yl]ethanone (CID 137228567) is 1-(4-chlorophenyl)-2-[4-(hydroxyiminomethyl)pyridin-1-ium-1-yl]ethanone.
What is the SMILES notation for 1-(4-chlorophenyl)-2-[4-(hydroxyiminomethyl)pyridin-1-ium-1-yl]ethanone?
The canonical SMILES for 1-(4-chlorophenyl)-2-[4-(hydroxyiminomethyl)pyridin-1-ium-1-yl]ethanone is O=C(C[n+]1ccc(C=NO)cc1)c1ccc(Cl)cc1.
What is the InChIKey of 1-(4-chlorophenyl)-2-[4-(hydroxyiminomethyl)pyridin-1-ium-1-yl]ethanone?
The InChIKey is DLYGGLMKCBXJFG-UHFFFAOYSA-O. The full InChI is InChI=1S/C14H11ClN2O2/c15-13-3-1-12(2-4-13)14(18)10-17-7-5-11(6-8-17)9-16-19/h1-9H,10H2/p+1.
What are the key properties of 1-(4-chlorophenyl)-2-[4-(hydroxyiminomethyl)pyridin-1-ium-1-yl]ethanone?
1-(4-chlorophenyl)-2-[4-(hydroxyiminomethyl)pyridin-1-ium-1-yl]ethanone has a molecular weight of 275.72 g/mol, XLogP of 2.32, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-chlorophenyl)-2-[4-(hydroxyiminomethyl)pyridin-1-ium-1-yl]ethanone is sourced from PubChem (CID 137228567), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).