methyl 2-[(1-methylpyridin-1-ium-4-carbonyl)amino]benzoate

C15H15N2O3+ — CID 837410

IUPACmethyl 2-[(1-methylpyridin-1-ium-4-carbonyl)amino]benzoate
SMILESCOC(=O)c1ccccc1NC(=O)c1cc[n+](C)cc1
InChIInChI=1S/C15H14N2O3/c1-17-9-7-11(8-10-17)14(18)16-13-6-4-3-5-12(13)15(19)20-2/h3-10H,1-2H3/p+1
InChIKeyWZUWJEBERBYHPM-UHFFFAOYSA-O
MW271.30 g/mol
LogP1.55
Rot. Bonds3

About methyl 2-[(1-methylpyridin-1-ium-4-carbonyl)amino]benzoate

methyl 2-[(1-methylpyridin-1-ium-4-carbonyl)amino]benzoate (PubChem CID 837410) has the molecular formula C15H15N2O3+ and a molecular weight of 271.30 g/mol. Its IUPAC name is methyl 2-[(1-methylpyridin-1-ium-4-carbonyl)amino]benzoate.

Molecular Properties

Compound Namemethyl 2-[(1-methylpyridin-1-ium-4-carbonyl)amino]benzoate
PubChem CID837410
Molecular FormulaC15H15N2O3+
Molecular Weight271.30 g/mol
Exact Mass271.11
IUPAC Namemethyl 2-[(1-methylpyridin-1-ium-4-carbonyl)amino]benzoate
SMILESCOC(=O)c1ccccc1NC(=O)c1cc[n+](C)cc1
InChIInChI=1S/C15H14N2O3/c1-17-9-7-11(8-10-17)14(18)16-13-6-4-3-5-12(13)15(19)20-2/h3-10H,1-2H3/p+1
InChIKeyWZUWJEBERBYHPM-UHFFFAOYSA-O
XLogP1.55
TPSA59.28 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500271.30
LogP ≤ 51.55
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of methyl 2-[(1-methylpyridin-1-ium-4-carbonyl)amino]benzoate?
The IUPAC name of methyl 2-[(1-methylpyridin-1-ium-4-carbonyl)amino]benzoate (CID 837410) is methyl 2-[(1-methylpyridin-1-ium-4-carbonyl)amino]benzoate.
What is the SMILES notation for methyl 2-[(1-methylpyridin-1-ium-4-carbonyl)amino]benzoate?
The canonical SMILES for methyl 2-[(1-methylpyridin-1-ium-4-carbonyl)amino]benzoate is COC(=O)c1ccccc1NC(=O)c1cc[n+](C)cc1.
What is the InChIKey of methyl 2-[(1-methylpyridin-1-ium-4-carbonyl)amino]benzoate?
The InChIKey is WZUWJEBERBYHPM-UHFFFAOYSA-O. The full InChI is InChI=1S/C15H14N2O3/c1-17-9-7-11(8-10-17)14(18)16-13-6-4-3-5-12(13)15(19)20-2/h3-10H,1-2H3/p+1.
What are the key properties of methyl 2-[(1-methylpyridin-1-ium-4-carbonyl)amino]benzoate?
methyl 2-[(1-methylpyridin-1-ium-4-carbonyl)amino]benzoate has a molecular weight of 271.30 g/mol, XLogP of 1.55, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[(1-methylpyridin-1-ium-4-carbonyl)amino]benzoate is sourced from PubChem (CID 837410), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).