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

C14H14N2O3 — CID 1473379

IUPACN-(6-methoxy-1-oxidopyridin-1-ium-3-yl)-4-methylbenzamide
SMILESCOc1ccc(NC(=O)c2ccc(C)cc2)c[n+]1[O-]
InChIInChI=1S/C14H14N2O3/c1-10-3-5-11(6-4-10)14(17)15-12-7-8-13(19-2)16(18)9-12/h3-9H,1-2H3,(H,15,17)
InChIKeyGZTPKYLADQCQNY-UHFFFAOYSA-N
MW258.28 g/mol
LogP1.89
Rot. Bonds3

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

N-(6-methoxy-1-oxidopyridin-1-ium-3-yl)-4-methylbenzamide (PubChem CID 1473379) has the molecular formula C14H14N2O3 and a molecular weight of 258.28 g/mol. Its IUPAC name is N-(6-methoxy-1-oxidopyridin-1-ium-3-yl)-4-methylbenzamide.

Molecular Properties

Compound NameN-(6-methoxy-1-oxidopyridin-1-ium-3-yl)-4-methylbenzamide
PubChem CID1473379
Molecular FormulaC14H14N2O3
Molecular Weight258.28 g/mol
Exact Mass258.10
IUPAC NameN-(6-methoxy-1-oxidopyridin-1-ium-3-yl)-4-methylbenzamide
SMILESCOc1ccc(NC(=O)c2ccc(C)cc2)c[n+]1[O-]
InChIInChI=1S/C14H14N2O3/c1-10-3-5-11(6-4-10)14(17)15-12-7-8-13(19-2)16(18)9-12/h3-9H,1-2H3,(H,15,17)
InChIKeyGZTPKYLADQCQNY-UHFFFAOYSA-N
XLogP1.89
TPSA65.27 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500258.28
LogP ≤ 51.89
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-(6-methoxy-1-oxidopyridin-1-ium-3-yl)-4-methylbenzamide?
The IUPAC name of N-(6-methoxy-1-oxidopyridin-1-ium-3-yl)-4-methylbenzamide (CID 1473379) is N-(6-methoxy-1-oxidopyridin-1-ium-3-yl)-4-methylbenzamide.
What is the SMILES notation for N-(6-methoxy-1-oxidopyridin-1-ium-3-yl)-4-methylbenzamide?
The canonical SMILES for N-(6-methoxy-1-oxidopyridin-1-ium-3-yl)-4-methylbenzamide is COc1ccc(NC(=O)c2ccc(C)cc2)c[n+]1[O-].
What is the InChIKey of N-(6-methoxy-1-oxidopyridin-1-ium-3-yl)-4-methylbenzamide?
The InChIKey is GZTPKYLADQCQNY-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H14N2O3/c1-10-3-5-11(6-4-10)14(17)15-12-7-8-13(19-2)16(18)9-12/h3-9H,1-2H3,(H,15,17).
What are the key properties of N-(6-methoxy-1-oxidopyridin-1-ium-3-yl)-4-methylbenzamide?
N-(6-methoxy-1-oxidopyridin-1-ium-3-yl)-4-methylbenzamide has a molecular weight of 258.28 g/mol, XLogP of 1.89, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-(6-methoxy-1-oxidopyridin-1-ium-3-yl)-4-methylbenzamide is sourced from PubChem (CID 1473379), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).