N-(2-chlorophenyl)-1-oxidopyridin-1-ium-4-carboxamide

C12H9ClN2O2 — CID 2337629

IUPACN-(2-chlorophenyl)-1-oxidopyridin-1-ium-4-carboxamide
SMILESO=C(Nc1ccccc1Cl)c1cc[n+]([O-])cc1
InChIInChI=1S/C12H9ClN2O2/c13-10-3-1-2-4-11(10)14-12(16)9-5-7-15(17)8-6-9/h1-8H,(H,14,16)
InChIKeyGUQFXEDFHKDXSV-UHFFFAOYSA-N
MW248.67 g/mol
LogP2.23
Rot. Bonds2

About N-(2-chlorophenyl)-1-oxidopyridin-1-ium-4-carboxamide

N-(2-chlorophenyl)-1-oxidopyridin-1-ium-4-carboxamide (PubChem CID 2337629) has the molecular formula C12H9ClN2O2 and a molecular weight of 248.67 g/mol. Its IUPAC name is N-(2-chlorophenyl)-1-oxidopyridin-1-ium-4-carboxamide.

Molecular Properties

Compound NameN-(2-chlorophenyl)-1-oxidopyridin-1-ium-4-carboxamide
PubChem CID2337629
Molecular FormulaC12H9ClN2O2
Molecular Weight248.67 g/mol
Exact Mass248.04
IUPAC NameN-(2-chlorophenyl)-1-oxidopyridin-1-ium-4-carboxamide
SMILESO=C(Nc1ccccc1Cl)c1cc[n+]([O-])cc1
InChIInChI=1S/C12H9ClN2O2/c13-10-3-1-2-4-11(10)14-12(16)9-5-7-15(17)8-6-9/h1-8H,(H,14,16)
InChIKeyGUQFXEDFHKDXSV-UHFFFAOYSA-N
XLogP2.23
TPSA56.04 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500248.67
LogP ≤ 52.23
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze N-(2-chlorophenyl)-1-oxidopyridin-1-ium-4-carboxamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of N-(2-chlorophenyl)-1-oxidopyridin-1-ium-4-carboxamide?
The IUPAC name of N-(2-chlorophenyl)-1-oxidopyridin-1-ium-4-carboxamide (CID 2337629) is N-(2-chlorophenyl)-1-oxidopyridin-1-ium-4-carboxamide.
What is the SMILES notation for N-(2-chlorophenyl)-1-oxidopyridin-1-ium-4-carboxamide?
The canonical SMILES for N-(2-chlorophenyl)-1-oxidopyridin-1-ium-4-carboxamide is O=C(Nc1ccccc1Cl)c1cc[n+]([O-])cc1.
What is the InChIKey of N-(2-chlorophenyl)-1-oxidopyridin-1-ium-4-carboxamide?
The InChIKey is GUQFXEDFHKDXSV-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H9ClN2O2/c13-10-3-1-2-4-11(10)14-12(16)9-5-7-15(17)8-6-9/h1-8H,(H,14,16).
What are the key properties of N-(2-chlorophenyl)-1-oxidopyridin-1-ium-4-carboxamide?
N-(2-chlorophenyl)-1-oxidopyridin-1-ium-4-carboxamide has a molecular weight of 248.67 g/mol, XLogP of 2.23, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2-chlorophenyl)-1-oxidopyridin-1-ium-4-carboxamide is sourced from PubChem (CID 2337629), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).