methyl 4-(2,3-dimethyl-1-oxidopyridin-1-ium-4-yl)benzoate

C15H15NO3 — CID 58997463

IUPACmethyl 4-(2,3-dimethyl-1-oxidopyridin-1-ium-4-yl)benzoate
SMILESCOC(=O)c1ccc(-c2cc[n+]([O-])c(C)c2C)cc1
InChIInChI=1S/C15H15NO3/c1-10-11(2)16(18)9-8-14(10)12-4-6-13(7-5-12)15(17)19-3/h4-9H,1-3H3
InChIKeyLURGGYMYZYMUTL-UHFFFAOYSA-N
MW257.29 g/mol
LogP2.39
Rot. Bonds2

About methyl 4-(2,3-dimethyl-1-oxidopyridin-1-ium-4-yl)benzoate

methyl 4-(2,3-dimethyl-1-oxidopyridin-1-ium-4-yl)benzoate (PubChem CID 58997463) has the molecular formula C15H15NO3 and a molecular weight of 257.29 g/mol. Its IUPAC name is methyl 4-(2,3-dimethyl-1-oxidopyridin-1-ium-4-yl)benzoate.

Molecular Properties

Compound Namemethyl 4-(2,3-dimethyl-1-oxidopyridin-1-ium-4-yl)benzoate
PubChem CID58997463
Molecular FormulaC15H15NO3
Molecular Weight257.29 g/mol
Exact Mass257.11
IUPAC Namemethyl 4-(2,3-dimethyl-1-oxidopyridin-1-ium-4-yl)benzoate
SMILESCOC(=O)c1ccc(-c2cc[n+]([O-])c(C)c2C)cc1
InChIInChI=1S/C15H15NO3/c1-10-11(2)16(18)9-8-14(10)12-4-6-13(7-5-12)15(17)19-3/h4-9H,1-3H3
InChIKeyLURGGYMYZYMUTL-UHFFFAOYSA-N
XLogP2.39
TPSA53.24 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500257.29
LogP ≤ 52.39
H-Bond Donors ≤ 50
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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Related Compounds

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Frequently Asked Questions

What is the IUPAC name of methyl 4-(2,3-dimethyl-1-oxidopyridin-1-ium-4-yl)benzoate?
The IUPAC name of methyl 4-(2,3-dimethyl-1-oxidopyridin-1-ium-4-yl)benzoate (CID 58997463) is methyl 4-(2,3-dimethyl-1-oxidopyridin-1-ium-4-yl)benzoate.
What is the SMILES notation for methyl 4-(2,3-dimethyl-1-oxidopyridin-1-ium-4-yl)benzoate?
The canonical SMILES for methyl 4-(2,3-dimethyl-1-oxidopyridin-1-ium-4-yl)benzoate is COC(=O)c1ccc(-c2cc[n+]([O-])c(C)c2C)cc1.
What is the InChIKey of methyl 4-(2,3-dimethyl-1-oxidopyridin-1-ium-4-yl)benzoate?
The InChIKey is LURGGYMYZYMUTL-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H15NO3/c1-10-11(2)16(18)9-8-14(10)12-4-6-13(7-5-12)15(17)19-3/h4-9H,1-3H3.
What are the key properties of methyl 4-(2,3-dimethyl-1-oxidopyridin-1-ium-4-yl)benzoate?
methyl 4-(2,3-dimethyl-1-oxidopyridin-1-ium-4-yl)benzoate has a molecular weight of 257.29 g/mol, XLogP of 2.39, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-(2,3-dimethyl-1-oxidopyridin-1-ium-4-yl)benzoate is sourced from PubChem (CID 58997463), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).