2-(pyridin-1-ium-3-carbonylamino)ethyl 4-chlorobenzoate chloride

C15H14Cl2N2O3 — CID 2830244

IUPAC2-(pyridin-1-ium-3-carbonylamino)ethyl 4-chlorobenzoate chloride
SMILESO=C(NCCOC(=O)c1ccc(Cl)cc1)c1ccc[nH+]c1.[Cl-]
InChIInChI=1S/C15H13ClN2O3.ClH/c16-13-5-3-11(4-6-13)15(20)21-9-8-18-14(19)12-2-1-7-17-10-12;/h1-7,10H,8-9H2,(H,18,19);1H
InChIKeyMAGNULMUAYCIQC-UHFFFAOYSA-N
MW341.19 g/mol
LogP-1.26
Rot. Bonds5

About 2-(pyridin-1-ium-3-carbonylamino)ethyl 4-chlorobenzoate chloride

2-(pyridin-1-ium-3-carbonylamino)ethyl 4-chlorobenzoate chloride (PubChem CID 2830244) has the molecular formula C15H14Cl2N2O3 and a molecular weight of 341.19 g/mol. Its IUPAC name is 2-(pyridin-1-ium-3-carbonylamino)ethyl 4-chlorobenzoate chloride.

Molecular Properties

Compound Name2-(pyridin-1-ium-3-carbonylamino)ethyl 4-chlorobenzoate chloride
PubChem CID2830244
Molecular FormulaC15H14Cl2N2O3
Molecular Weight341.19 g/mol
Exact Mass340.04
IUPAC Name2-(pyridin-1-ium-3-carbonylamino)ethyl 4-chlorobenzoate chloride
SMILESO=C(NCCOC(=O)c1ccc(Cl)cc1)c1ccc[nH+]c1.[Cl-]
InChIInChI=1S/C15H13ClN2O3.ClH/c16-13-5-3-11(4-6-13)15(20)21-9-8-18-14(19)12-2-1-7-17-10-12;/h1-7,10H,8-9H2,(H,18,19);1H
InChIKeyMAGNULMUAYCIQC-UHFFFAOYSA-N
XLogP-1.26
TPSA69.54 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500341.19
LogP ≤ 5-1.26
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-(pyridin-1-ium-3-carbonylamino)ethyl 4-chlorobenzoate chloride?
The IUPAC name of 2-(pyridin-1-ium-3-carbonylamino)ethyl 4-chlorobenzoate chloride (CID 2830244) is 2-(pyridin-1-ium-3-carbonylamino)ethyl 4-chlorobenzoate chloride.
What is the SMILES notation for 2-(pyridin-1-ium-3-carbonylamino)ethyl 4-chlorobenzoate chloride?
The canonical SMILES for 2-(pyridin-1-ium-3-carbonylamino)ethyl 4-chlorobenzoate chloride is O=C(NCCOC(=O)c1ccc(Cl)cc1)c1ccc[nH+]c1.[Cl-].
What is the InChIKey of 2-(pyridin-1-ium-3-carbonylamino)ethyl 4-chlorobenzoate chloride?
The InChIKey is MAGNULMUAYCIQC-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H13ClN2O3.ClH/c16-13-5-3-11(4-6-13)15(20)21-9-8-18-14(19)12-2-1-7-17-10-12;/h1-7,10H,8-9H2,(H,18,19);1H.
What are the key properties of 2-(pyridin-1-ium-3-carbonylamino)ethyl 4-chlorobenzoate chloride?
2-(pyridin-1-ium-3-carbonylamino)ethyl 4-chlorobenzoate chloride has a molecular weight of 341.19 g/mol, XLogP of -1.26, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(pyridin-1-ium-3-carbonylamino)ethyl 4-chlorobenzoate chloride is sourced from PubChem (CID 2830244), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).