ethyl 2-[3-(4-chlorophenyl)pyridazin-1-ium-1-yl]acetate

C14H14ClN2O2+ — CID 10546279

IUPACethyl 2-[3-(4-chlorophenyl)pyridazin-1-ium-1-yl]acetate
SMILESCCOC(=O)C[n+]1cccc(-c2ccc(Cl)cc2)n1
InChIInChI=1S/C14H14ClN2O2/c1-2-19-14(18)10-17-9-3-4-13(16-17)11-5-7-12(15)8-6-11/h3-9H,2,10H2,1H3/q+1
InChIKeyKMLJHNCRCSUJKM-UHFFFAOYSA-N
MW277.73 g/mol
LogP2.25
Rot. Bonds4

About ethyl 2-[3-(4-chlorophenyl)pyridazin-1-ium-1-yl]acetate

ethyl 2-[3-(4-chlorophenyl)pyridazin-1-ium-1-yl]acetate (PubChem CID 10546279) has the molecular formula C14H14ClN2O2+ and a molecular weight of 277.73 g/mol. Its IUPAC name is ethyl 2-[3-(4-chlorophenyl)pyridazin-1-ium-1-yl]acetate.

Molecular Properties

Compound Nameethyl 2-[3-(4-chlorophenyl)pyridazin-1-ium-1-yl]acetate
PubChem CID10546279
Molecular FormulaC14H14ClN2O2+
Molecular Weight277.73 g/mol
Exact Mass277.07
IUPAC Nameethyl 2-[3-(4-chlorophenyl)pyridazin-1-ium-1-yl]acetate
SMILESCCOC(=O)C[n+]1cccc(-c2ccc(Cl)cc2)n1
InChIInChI=1S/C14H14ClN2O2/c1-2-19-14(18)10-17-9-3-4-13(16-17)11-5-7-12(15)8-6-11/h3-9H,2,10H2,1H3/q+1
InChIKeyKMLJHNCRCSUJKM-UHFFFAOYSA-N
XLogP2.25
TPSA43.07 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500277.73
LogP ≤ 52.25
H-Bond Donors ≤ 50
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 ethyl 2-[3-(4-chlorophenyl)pyridazin-1-ium-1-yl]acetate?
The IUPAC name of ethyl 2-[3-(4-chlorophenyl)pyridazin-1-ium-1-yl]acetate (CID 10546279) is ethyl 2-[3-(4-chlorophenyl)pyridazin-1-ium-1-yl]acetate.
What is the SMILES notation for ethyl 2-[3-(4-chlorophenyl)pyridazin-1-ium-1-yl]acetate?
The canonical SMILES for ethyl 2-[3-(4-chlorophenyl)pyridazin-1-ium-1-yl]acetate is CCOC(=O)C[n+]1cccc(-c2ccc(Cl)cc2)n1.
What is the InChIKey of ethyl 2-[3-(4-chlorophenyl)pyridazin-1-ium-1-yl]acetate?
The InChIKey is KMLJHNCRCSUJKM-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H14ClN2O2/c1-2-19-14(18)10-17-9-3-4-13(16-17)11-5-7-12(15)8-6-11/h3-9H,2,10H2,1H3/q+1.
What are the key properties of ethyl 2-[3-(4-chlorophenyl)pyridazin-1-ium-1-yl]acetate?
ethyl 2-[3-(4-chlorophenyl)pyridazin-1-ium-1-yl]acetate has a molecular weight of 277.73 g/mol, XLogP of 2.25, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[3-(4-chlorophenyl)pyridazin-1-ium-1-yl]acetate is sourced from PubChem (CID 10546279), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).