methyl 4-[(1-oxidopyridin-1-ium-4-carbonyl)amino]benzoate

C14H12N2O4 — CID 786467

IUPACmethyl 4-[(1-oxidopyridin-1-ium-4-carbonyl)amino]benzoate
SMILESCOC(=O)c1ccc(NC(=O)c2cc[n+]([O-])cc2)cc1
InChIInChI=1S/C14H12N2O4/c1-20-14(18)11-2-4-12(5-3-11)15-13(17)10-6-8-16(19)9-7-10/h2-9H,1H3,(H,15,17)
InChIKeyFZYGNOVGZZWDPI-UHFFFAOYSA-N
MW272.26 g/mol
LogP1.36
Rot. Bonds3

About methyl 4-[(1-oxidopyridin-1-ium-4-carbonyl)amino]benzoate

methyl 4-[(1-oxidopyridin-1-ium-4-carbonyl)amino]benzoate (PubChem CID 786467) has the molecular formula C14H12N2O4 and a molecular weight of 272.26 g/mol. Its IUPAC name is methyl 4-[(1-oxidopyridin-1-ium-4-carbonyl)amino]benzoate.

Molecular Properties

Compound Namemethyl 4-[(1-oxidopyridin-1-ium-4-carbonyl)amino]benzoate
PubChem CID786467
Molecular FormulaC14H12N2O4
Molecular Weight272.26 g/mol
Exact Mass272.08
IUPAC Namemethyl 4-[(1-oxidopyridin-1-ium-4-carbonyl)amino]benzoate
SMILESCOC(=O)c1ccc(NC(=O)c2cc[n+]([O-])cc2)cc1
InChIInChI=1S/C14H12N2O4/c1-20-14(18)11-2-4-12(5-3-11)15-13(17)10-6-8-16(19)9-7-10/h2-9H,1H3,(H,15,17)
InChIKeyFZYGNOVGZZWDPI-UHFFFAOYSA-N
XLogP1.36
TPSA82.34 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500272.26
LogP ≤ 51.36
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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 methyl 4-[(1-oxidopyridin-1-ium-4-carbonyl)amino]benzoate?
The IUPAC name of methyl 4-[(1-oxidopyridin-1-ium-4-carbonyl)amino]benzoate (CID 786467) is methyl 4-[(1-oxidopyridin-1-ium-4-carbonyl)amino]benzoate.
What is the SMILES notation for methyl 4-[(1-oxidopyridin-1-ium-4-carbonyl)amino]benzoate?
The canonical SMILES for methyl 4-[(1-oxidopyridin-1-ium-4-carbonyl)amino]benzoate is COC(=O)c1ccc(NC(=O)c2cc[n+]([O-])cc2)cc1.
What is the InChIKey of methyl 4-[(1-oxidopyridin-1-ium-4-carbonyl)amino]benzoate?
The InChIKey is FZYGNOVGZZWDPI-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H12N2O4/c1-20-14(18)11-2-4-12(5-3-11)15-13(17)10-6-8-16(19)9-7-10/h2-9H,1H3,(H,15,17).
What are the key properties of methyl 4-[(1-oxidopyridin-1-ium-4-carbonyl)amino]benzoate?
methyl 4-[(1-oxidopyridin-1-ium-4-carbonyl)amino]benzoate has a molecular weight of 272.26 g/mol, XLogP of 1.36, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[(1-oxidopyridin-1-ium-4-carbonyl)amino]benzoate is sourced from PubChem (CID 786467), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).