N-benzyl-1-oxidopyridin-1-ium-4-carboxamide

C13H12N2O2 — CID 3827066

IUPACN-benzyl-1-oxidopyridin-1-ium-4-carboxamide
SMILESO=C(NCc1ccccc1)c1cc[n+]([O-])cc1
InChIInChI=1S/C13H12N2O2/c16-13(12-6-8-15(17)9-7-12)14-10-11-4-2-1-3-5-11/h1-9H,10H2,(H,14,16)
InChIKeyADBUWOWRJOIKST-UHFFFAOYSA-N
MW228.25 g/mol
LogP1.25
Rot. Bonds3

About N-benzyl-1-oxidopyridin-1-ium-4-carboxamide

N-benzyl-1-oxidopyridin-1-ium-4-carboxamide (PubChem CID 3827066) has the molecular formula C13H12N2O2 and a molecular weight of 228.25 g/mol. Its IUPAC name is N-benzyl-1-oxidopyridin-1-ium-4-carboxamide.

Molecular Properties

Compound NameN-benzyl-1-oxidopyridin-1-ium-4-carboxamide
PubChem CID3827066
Molecular FormulaC13H12N2O2
Molecular Weight228.25 g/mol
Exact Mass228.09
IUPAC NameN-benzyl-1-oxidopyridin-1-ium-4-carboxamide
SMILESO=C(NCc1ccccc1)c1cc[n+]([O-])cc1
InChIInChI=1S/C13H12N2O2/c16-13(12-6-8-15(17)9-7-12)14-10-11-4-2-1-3-5-11/h1-9H,10H2,(H,14,16)
InChIKeyADBUWOWRJOIKST-UHFFFAOYSA-N
XLogP1.25
TPSA56.04 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500228.25
LogP ≤ 51.25
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-benzyl-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-benzyl-1-oxidopyridin-1-ium-4-carboxamide?
The IUPAC name of N-benzyl-1-oxidopyridin-1-ium-4-carboxamide (CID 3827066) is N-benzyl-1-oxidopyridin-1-ium-4-carboxamide.
What is the SMILES notation for N-benzyl-1-oxidopyridin-1-ium-4-carboxamide?
The canonical SMILES for N-benzyl-1-oxidopyridin-1-ium-4-carboxamide is O=C(NCc1ccccc1)c1cc[n+]([O-])cc1.
What is the InChIKey of N-benzyl-1-oxidopyridin-1-ium-4-carboxamide?
The InChIKey is ADBUWOWRJOIKST-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H12N2O2/c16-13(12-6-8-15(17)9-7-12)14-10-11-4-2-1-3-5-11/h1-9H,10H2,(H,14,16).
What are the key properties of N-benzyl-1-oxidopyridin-1-ium-4-carboxamide?
N-benzyl-1-oxidopyridin-1-ium-4-carboxamide has a molecular weight of 228.25 g/mol, XLogP of 1.25, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-benzyl-1-oxidopyridin-1-ium-4-carboxamide is sourced from PubChem (CID 3827066), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).