methyl 4-[(2-pyridin-1-ium-1-ylacetyl)amino]benzoate chloride

C15H15ClN2O3 — CID 24747041

IUPACmethyl 4-[(2-pyridin-1-ium-1-ylacetyl)amino]benzoate chloride
SMILESCOC(=O)c1ccc(NC(=O)C[n+]2ccccc2)cc1.[Cl-]
InChIInChI=1S/C15H14N2O3.ClH/c1-20-15(19)12-5-7-13(8-6-12)16-14(18)11-17-9-3-2-4-10-17;/h2-10H,11H2,1H3;1H
InChIKeyLAKUSYFGYOXLHS-UHFFFAOYSA-N
MW306.75 g/mol
LogP-1.60
Rot. Bonds4

About methyl 4-[(2-pyridin-1-ium-1-ylacetyl)amino]benzoate chloride

methyl 4-[(2-pyridin-1-ium-1-ylacetyl)amino]benzoate chloride (PubChem CID 24747041) has the molecular formula C15H15ClN2O3 and a molecular weight of 306.75 g/mol. Its IUPAC name is methyl 4-[(2-pyridin-1-ium-1-ylacetyl)amino]benzoate chloride.

Molecular Properties

Compound Namemethyl 4-[(2-pyridin-1-ium-1-ylacetyl)amino]benzoate chloride
PubChem CID24747041
Molecular FormulaC15H15ClN2O3
Molecular Weight306.75 g/mol
Exact Mass306.08
IUPAC Namemethyl 4-[(2-pyridin-1-ium-1-ylacetyl)amino]benzoate chloride
SMILESCOC(=O)c1ccc(NC(=O)C[n+]2ccccc2)cc1.[Cl-]
InChIInChI=1S/C15H14N2O3.ClH/c1-20-15(19)12-5-7-13(8-6-12)16-14(18)11-17-9-3-2-4-10-17;/h2-10H,11H2,1H3;1H
InChIKeyLAKUSYFGYOXLHS-UHFFFAOYSA-N
XLogP-1.60
TPSA59.28 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500306.75
LogP ≤ 5-1.60
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-pyridin-1-ium-1-ylacetyl)amino]benzoate chloride?
The IUPAC name of methyl 4-[(2-pyridin-1-ium-1-ylacetyl)amino]benzoate chloride (CID 24747041) is methyl 4-[(2-pyridin-1-ium-1-ylacetyl)amino]benzoate chloride.
What is the SMILES notation for methyl 4-[(2-pyridin-1-ium-1-ylacetyl)amino]benzoate chloride?
The canonical SMILES for methyl 4-[(2-pyridin-1-ium-1-ylacetyl)amino]benzoate chloride is COC(=O)c1ccc(NC(=O)C[n+]2ccccc2)cc1.[Cl-].
What is the InChIKey of methyl 4-[(2-pyridin-1-ium-1-ylacetyl)amino]benzoate chloride?
The InChIKey is LAKUSYFGYOXLHS-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H14N2O3.ClH/c1-20-15(19)12-5-7-13(8-6-12)16-14(18)11-17-9-3-2-4-10-17;/h2-10H,11H2,1H3;1H.
What are the key properties of methyl 4-[(2-pyridin-1-ium-1-ylacetyl)amino]benzoate chloride?
methyl 4-[(2-pyridin-1-ium-1-ylacetyl)amino]benzoate chloride has a molecular weight of 306.75 g/mol, XLogP of -1.60, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[(2-pyridin-1-ium-1-ylacetyl)amino]benzoate chloride is sourced from PubChem (CID 24747041), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).