[3-amino-2-(4-chlorophenyl)-1-oxidopyridin-1-ium-4-yl]-phenylmethanone

C18H13ClN2O2 — CID 24745453

IUPAC[3-amino-2-(4-chlorophenyl)-1-oxidopyridin-1-ium-4-yl]-phenylmethanone
SMILESNc1c(C(=O)c2ccccc2)cc[n+]([O-])c1-c1ccc(Cl)cc1
InChIInChI=1S/C18H13ClN2O2/c19-14-8-6-12(7-9-14)17-16(20)15(10-11-21(17)23)18(22)13-4-2-1-3-5-13/h1-11H,20H2
InChIKeyGXTJOHAISBVKCF-UHFFFAOYSA-N
MW324.77 g/mol
LogP3.45
Rot. Bonds3

About [3-amino-2-(4-chlorophenyl)-1-oxidopyridin-1-ium-4-yl]-phenylmethanone

[3-amino-2-(4-chlorophenyl)-1-oxidopyridin-1-ium-4-yl]-phenylmethanone (PubChem CID 24745453) has the molecular formula C18H13ClN2O2 and a molecular weight of 324.77 g/mol. Its IUPAC name is [3-amino-2-(4-chlorophenyl)-1-oxidopyridin-1-ium-4-yl]-phenylmethanone.

Molecular Properties

Compound Name[3-amino-2-(4-chlorophenyl)-1-oxidopyridin-1-ium-4-yl]-phenylmethanone
PubChem CID24745453
Molecular FormulaC18H13ClN2O2
Molecular Weight324.77 g/mol
Exact Mass324.07
IUPAC Name[3-amino-2-(4-chlorophenyl)-1-oxidopyridin-1-ium-4-yl]-phenylmethanone
SMILESNc1c(C(=O)c2ccccc2)cc[n+]([O-])c1-c1ccc(Cl)cc1
InChIInChI=1S/C18H13ClN2O2/c19-14-8-6-12(7-9-14)17-16(20)15(10-11-21(17)23)18(22)13-4-2-1-3-5-13/h1-11H,20H2
InChIKeyGXTJOHAISBVKCF-UHFFFAOYSA-N
XLogP3.45
TPSA70.03 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500324.77
LogP ≤ 53.45
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'N_oxide', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [3-amino-2-(4-chlorophenyl)-1-oxidopyridin-1-ium-4-yl]-phenylmethanone?
The IUPAC name of [3-amino-2-(4-chlorophenyl)-1-oxidopyridin-1-ium-4-yl]-phenylmethanone (CID 24745453) is [3-amino-2-(4-chlorophenyl)-1-oxidopyridin-1-ium-4-yl]-phenylmethanone.
What is the SMILES notation for [3-amino-2-(4-chlorophenyl)-1-oxidopyridin-1-ium-4-yl]-phenylmethanone?
The canonical SMILES for [3-amino-2-(4-chlorophenyl)-1-oxidopyridin-1-ium-4-yl]-phenylmethanone is Nc1c(C(=O)c2ccccc2)cc[n+]([O-])c1-c1ccc(Cl)cc1.
What is the InChIKey of [3-amino-2-(4-chlorophenyl)-1-oxidopyridin-1-ium-4-yl]-phenylmethanone?
The InChIKey is GXTJOHAISBVKCF-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H13ClN2O2/c19-14-8-6-12(7-9-14)17-16(20)15(10-11-21(17)23)18(22)13-4-2-1-3-5-13/h1-11H,20H2.
What are the key properties of [3-amino-2-(4-chlorophenyl)-1-oxidopyridin-1-ium-4-yl]-phenylmethanone?
[3-amino-2-(4-chlorophenyl)-1-oxidopyridin-1-ium-4-yl]-phenylmethanone has a molecular weight of 324.77 g/mol, XLogP of 3.45, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [3-amino-2-(4-chlorophenyl)-1-oxidopyridin-1-ium-4-yl]-phenylmethanone is sourced from PubChem (CID 24745453), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).