4-chloro-N-(6-methoxy-1-oxidopyridin-1-ium-3-yl)benzamide

C13H11ClN2O3 — CID 1487355

IUPAC4-chloro-N-(6-methoxy-1-oxidopyridin-1-ium-3-yl)benzamide
SMILESCOc1ccc(NC(=O)c2ccc(Cl)cc2)c[n+]1[O-]
InChIInChI=1S/C13H11ClN2O3/c1-19-12-7-6-11(8-16(12)18)15-13(17)9-2-4-10(14)5-3-9/h2-8H,1H3,(H,15,17)
InChIKeyVXVSMKZTKATCNA-UHFFFAOYSA-N
MW278.70 g/mol
LogP2.23
Rot. Bonds3

About 4-chloro-N-(6-methoxy-1-oxidopyridin-1-ium-3-yl)benzamide

4-chloro-N-(6-methoxy-1-oxidopyridin-1-ium-3-yl)benzamide (PubChem CID 1487355) has the molecular formula C13H11ClN2O3 and a molecular weight of 278.70 g/mol. Its IUPAC name is 4-chloro-N-(6-methoxy-1-oxidopyridin-1-ium-3-yl)benzamide.

Molecular Properties

Compound Name4-chloro-N-(6-methoxy-1-oxidopyridin-1-ium-3-yl)benzamide
PubChem CID1487355
Molecular FormulaC13H11ClN2O3
Molecular Weight278.70 g/mol
Exact Mass278.05
IUPAC Name4-chloro-N-(6-methoxy-1-oxidopyridin-1-ium-3-yl)benzamide
SMILESCOc1ccc(NC(=O)c2ccc(Cl)cc2)c[n+]1[O-]
InChIInChI=1S/C13H11ClN2O3/c1-19-12-7-6-11(8-16(12)18)15-13(17)9-2-4-10(14)5-3-9/h2-8H,1H3,(H,15,17)
InChIKeyVXVSMKZTKATCNA-UHFFFAOYSA-N
XLogP2.23
TPSA65.27 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500278.70
LogP ≤ 52.23
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 4-chloro-N-(6-methoxy-1-oxidopyridin-1-ium-3-yl)benzamide?
The IUPAC name of 4-chloro-N-(6-methoxy-1-oxidopyridin-1-ium-3-yl)benzamide (CID 1487355) is 4-chloro-N-(6-methoxy-1-oxidopyridin-1-ium-3-yl)benzamide.
What is the SMILES notation for 4-chloro-N-(6-methoxy-1-oxidopyridin-1-ium-3-yl)benzamide?
The canonical SMILES for 4-chloro-N-(6-methoxy-1-oxidopyridin-1-ium-3-yl)benzamide is COc1ccc(NC(=O)c2ccc(Cl)cc2)c[n+]1[O-].
What is the InChIKey of 4-chloro-N-(6-methoxy-1-oxidopyridin-1-ium-3-yl)benzamide?
The InChIKey is VXVSMKZTKATCNA-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H11ClN2O3/c1-19-12-7-6-11(8-16(12)18)15-13(17)9-2-4-10(14)5-3-9/h2-8H,1H3,(H,15,17).
What are the key properties of 4-chloro-N-(6-methoxy-1-oxidopyridin-1-ium-3-yl)benzamide?
4-chloro-N-(6-methoxy-1-oxidopyridin-1-ium-3-yl)benzamide has a molecular weight of 278.70 g/mol, XLogP of 2.23, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-chloro-N-(6-methoxy-1-oxidopyridin-1-ium-3-yl)benzamide is sourced from PubChem (CID 1487355), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).