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

C13H12N2O3 — CID 786463

IUPACN-(2-methoxyphenyl)-1-oxidopyridin-1-ium-4-carboxamide
SMILESCOc1ccccc1NC(=O)c1cc[n+]([O-])cc1
InChIInChI=1S/C13H12N2O3/c1-18-12-5-3-2-4-11(12)14-13(16)10-6-8-15(17)9-7-10/h2-9H,1H3,(H,14,16)
InChIKeyIBNHZCMPMJDDIY-UHFFFAOYSA-N
MW244.25 g/mol
LogP1.58
Rot. Bonds3

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

N-(2-methoxyphenyl)-1-oxidopyridin-1-ium-4-carboxamide (PubChem CID 786463) has the molecular formula C13H12N2O3 and a molecular weight of 244.25 g/mol. Its IUPAC name is N-(2-methoxyphenyl)-1-oxidopyridin-1-ium-4-carboxamide.

Molecular Properties

Compound NameN-(2-methoxyphenyl)-1-oxidopyridin-1-ium-4-carboxamide
PubChem CID786463
Molecular FormulaC13H12N2O3
Molecular Weight244.25 g/mol
Exact Mass244.08
IUPAC NameN-(2-methoxyphenyl)-1-oxidopyridin-1-ium-4-carboxamide
SMILESCOc1ccccc1NC(=O)c1cc[n+]([O-])cc1
InChIInChI=1S/C13H12N2O3/c1-18-12-5-3-2-4-11(12)14-13(16)10-6-8-15(17)9-7-10/h2-9H,1H3,(H,14,16)
InChIKeyIBNHZCMPMJDDIY-UHFFFAOYSA-N
XLogP1.58
TPSA65.27 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500244.25
LogP ≤ 51.58
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 N-(2-methoxyphenyl)-1-oxidopyridin-1-ium-4-carboxamide?
The IUPAC name of N-(2-methoxyphenyl)-1-oxidopyridin-1-ium-4-carboxamide (CID 786463) is N-(2-methoxyphenyl)-1-oxidopyridin-1-ium-4-carboxamide.
What is the SMILES notation for N-(2-methoxyphenyl)-1-oxidopyridin-1-ium-4-carboxamide?
The canonical SMILES for N-(2-methoxyphenyl)-1-oxidopyridin-1-ium-4-carboxamide is COc1ccccc1NC(=O)c1cc[n+]([O-])cc1.
What is the InChIKey of N-(2-methoxyphenyl)-1-oxidopyridin-1-ium-4-carboxamide?
The InChIKey is IBNHZCMPMJDDIY-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H12N2O3/c1-18-12-5-3-2-4-11(12)14-13(16)10-6-8-15(17)9-7-10/h2-9H,1H3,(H,14,16).
What are the key properties of N-(2-methoxyphenyl)-1-oxidopyridin-1-ium-4-carboxamide?
N-(2-methoxyphenyl)-1-oxidopyridin-1-ium-4-carboxamide has a molecular weight of 244.25 g/mol, XLogP of 1.58, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2-methoxyphenyl)-1-oxidopyridin-1-ium-4-carboxamide is sourced from PubChem (CID 786463), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).