methyl 4-[[2-(2-methylpyridin-1-ium-1-yl)acetyl]amino]benzoate chloride

C16H17ClN2O3 — CID 24746932

IUPACmethyl 4-[[2-(2-methylpyridin-1-ium-1-yl)acetyl]amino]benzoate chloride
SMILESCOC(=O)c1ccc(NC(=O)C[n+]2ccccc2C)cc1.[Cl-]
InChIInChI=1S/C16H16N2O3.ClH/c1-12-5-3-4-10-18(12)11-15(19)17-14-8-6-13(7-9-14)16(20)21-2;/h3-10H,11H2,1-2H3;1H
InChIKeyANAKEALUKNSGJE-UHFFFAOYSA-N
MW320.78 g/mol
LogP-1.29
Rot. Bonds4

About methyl 4-[[2-(2-methylpyridin-1-ium-1-yl)acetyl]amino]benzoate chloride

methyl 4-[[2-(2-methylpyridin-1-ium-1-yl)acetyl]amino]benzoate chloride (PubChem CID 24746932) has the molecular formula C16H17ClN2O3 and a molecular weight of 320.78 g/mol. Its IUPAC name is methyl 4-[[2-(2-methylpyridin-1-ium-1-yl)acetyl]amino]benzoate chloride.

Molecular Properties

Compound Namemethyl 4-[[2-(2-methylpyridin-1-ium-1-yl)acetyl]amino]benzoate chloride
PubChem CID24746932
Molecular FormulaC16H17ClN2O3
Molecular Weight320.78 g/mol
Exact Mass320.09
IUPAC Namemethyl 4-[[2-(2-methylpyridin-1-ium-1-yl)acetyl]amino]benzoate chloride
SMILESCOC(=O)c1ccc(NC(=O)C[n+]2ccccc2C)cc1.[Cl-]
InChIInChI=1S/C16H16N2O3.ClH/c1-12-5-3-4-10-18(12)11-15(19)17-14-8-6-13(7-9-14)16(20)21-2;/h3-10H,11H2,1-2H3;1H
InChIKeyANAKEALUKNSGJE-UHFFFAOYSA-N
XLogP-1.29
TPSA59.28 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500320.78
LogP ≤ 5-1.29
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 4-[[2-(2-methylpyridin-1-ium-1-yl)acetyl]amino]benzoate chloride?
The IUPAC name of methyl 4-[[2-(2-methylpyridin-1-ium-1-yl)acetyl]amino]benzoate chloride (CID 24746932) is methyl 4-[[2-(2-methylpyridin-1-ium-1-yl)acetyl]amino]benzoate chloride.
What is the SMILES notation for methyl 4-[[2-(2-methylpyridin-1-ium-1-yl)acetyl]amino]benzoate chloride?
The canonical SMILES for methyl 4-[[2-(2-methylpyridin-1-ium-1-yl)acetyl]amino]benzoate chloride is COC(=O)c1ccc(NC(=O)C[n+]2ccccc2C)cc1.[Cl-].
What is the InChIKey of methyl 4-[[2-(2-methylpyridin-1-ium-1-yl)acetyl]amino]benzoate chloride?
The InChIKey is ANAKEALUKNSGJE-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H16N2O3.ClH/c1-12-5-3-4-10-18(12)11-15(19)17-14-8-6-13(7-9-14)16(20)21-2;/h3-10H,11H2,1-2H3;1H.
What are the key properties of methyl 4-[[2-(2-methylpyridin-1-ium-1-yl)acetyl]amino]benzoate chloride?
methyl 4-[[2-(2-methylpyridin-1-ium-1-yl)acetyl]amino]benzoate chloride has a molecular weight of 320.78 g/mol, XLogP of -1.29, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[[2-(2-methylpyridin-1-ium-1-yl)acetyl]amino]benzoate chloride is sourced from PubChem (CID 24746932), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).