2-[2-(2,4-dichlorophenyl)ethylazaniumyl]acetate

C10H11Cl2NO2 — CID 28897469

IUPAC2-[2-(2,4-dichlorophenyl)ethylazaniumyl]acetate
SMILESO=C([O-])C[NH2+]CCc1ccc(Cl)cc1Cl
InChIInChI=1S/C10H11Cl2NO2/c11-8-2-1-7(9(12)5-8)3-4-13-6-10(14)15/h1-2,5,13H,3-4,6H2,(H,14,15)
InChIKeyWCERMYSQMSKTDS-UHFFFAOYSA-N
MW248.11 g/mol
LogP-0.15
Rot. Bonds5

About 2-[2-(2,4-dichlorophenyl)ethylazaniumyl]acetate

2-[2-(2,4-dichlorophenyl)ethylazaniumyl]acetate (PubChem CID 28897469) has the molecular formula C10H11Cl2NO2 and a molecular weight of 248.11 g/mol. Its IUPAC name is 2-[2-(2,4-dichlorophenyl)ethylazaniumyl]acetate.

Molecular Properties

Compound Name2-[2-(2,4-dichlorophenyl)ethylazaniumyl]acetate
PubChem CID28897469
Molecular FormulaC10H11Cl2NO2
Molecular Weight248.11 g/mol
Exact Mass247.02
IUPAC Name2-[2-(2,4-dichlorophenyl)ethylazaniumyl]acetate
SMILESO=C([O-])C[NH2+]CCc1ccc(Cl)cc1Cl
InChIInChI=1S/C10H11Cl2NO2/c11-8-2-1-7(9(12)5-8)3-4-13-6-10(14)15/h1-2,5,13H,3-4,6H2,(H,14,15)
InChIKeyWCERMYSQMSKTDS-UHFFFAOYSA-N
XLogP-0.15
TPSA56.74 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500248.11
LogP ≤ 5-0.15
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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-[2-(2,4-dichlorophenyl)ethylazaniumyl]acetate?
The IUPAC name of 2-[2-(2,4-dichlorophenyl)ethylazaniumyl]acetate (CID 28897469) is 2-[2-(2,4-dichlorophenyl)ethylazaniumyl]acetate.
What is the SMILES notation for 2-[2-(2,4-dichlorophenyl)ethylazaniumyl]acetate?
The canonical SMILES for 2-[2-(2,4-dichlorophenyl)ethylazaniumyl]acetate is O=C([O-])C[NH2+]CCc1ccc(Cl)cc1Cl.
What is the InChIKey of 2-[2-(2,4-dichlorophenyl)ethylazaniumyl]acetate?
The InChIKey is WCERMYSQMSKTDS-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H11Cl2NO2/c11-8-2-1-7(9(12)5-8)3-4-13-6-10(14)15/h1-2,5,13H,3-4,6H2,(H,14,15).
What are the key properties of 2-[2-(2,4-dichlorophenyl)ethylazaniumyl]acetate?
2-[2-(2,4-dichlorophenyl)ethylazaniumyl]acetate has a molecular weight of 248.11 g/mol, XLogP of -0.15, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-(2,4-dichlorophenyl)ethylazaniumyl]acetate is sourced from PubChem (CID 28897469), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).