(2-ethoxy-2-oxoethyl) 2-amino-4-chlorobenzoate

C11H12ClNO4 — CID 60642858

IUPAC(2-ethoxy-2-oxoethyl) 2-amino-4-chlorobenzoate
SMILESCCOC(=O)COC(=O)c1ccc(Cl)cc1N
InChIInChI=1S/C11H12ClNO4/c1-2-16-10(14)6-17-11(15)8-4-3-7(12)5-9(8)13/h3-5H,2,6,13H2,1H3
InChIKeyHXXTWXWUTKLTHA-UHFFFAOYSA-N
MW257.67 g/mol
LogP1.64
Rot. Bonds4

About (2-ethoxy-2-oxoethyl) 2-amino-4-chlorobenzoate

(2-ethoxy-2-oxoethyl) 2-amino-4-chlorobenzoate (PubChem CID 60642858) has the molecular formula C11H12ClNO4 and a molecular weight of 257.67 g/mol. Its IUPAC name is (2-ethoxy-2-oxoethyl) 2-amino-4-chlorobenzoate.

Molecular Properties

Compound Name(2-ethoxy-2-oxoethyl) 2-amino-4-chlorobenzoate
PubChem CID60642858
Molecular FormulaC11H12ClNO4
Molecular Weight257.67 g/mol
Exact Mass257.05
IUPAC Name(2-ethoxy-2-oxoethyl) 2-amino-4-chlorobenzoate
SMILESCCOC(=O)COC(=O)c1ccc(Cl)cc1N
InChIInChI=1S/C11H12ClNO4/c1-2-16-10(14)6-17-11(15)8-4-3-7(12)5-9(8)13/h3-5H,2,6,13H2,1H3
InChIKeyHXXTWXWUTKLTHA-UHFFFAOYSA-N
XLogP1.64
TPSA78.62 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500257.67
LogP ≤ 51.64
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

ethoxymethyl 2-amino-4-chlorobenzoate
CID 65369666
(2-amino-2-oxoethyl) 2-amino-4-chlorobenzoate
CID 2389727
propyl 2-amino-4-chlorobenzoate
CID 28690133
[2-(5-chloro-2-methylanilino)-2-oxoethyl] 2-amino-4-chlorobenzoate
CID 7509015
[2-(butylamino)-2-oxoethyl] 2-amino-4-chlorobenzoate
CID 7864446
diethyl 4-chlorobenzene-1,2-dicarboxylate
CID 14910056
ethyl 5-(2-amino-4-chlorobenzoyl)-2H-triazole-4-carboxylate
CID 18358857
ethyl 2-(2-amino-5-chlorophenoxy)acetate
CID 62305338
[2-(4-acetamidoanilino)-2-oxoethyl] 2-amino-4-chlorobenzoate
CID 7864627
[2-[(2R,6R)-2,6-dimethylmorpholin-4-yl]-2-oxoethyl] 2-amino-4-chlorobenzoate
CID 7509056
[2-(2-chloro-4,6-dimethylanilino)-2-oxoethyl] 2-amino-4-chlorobenzoate
CID 7508924
[2-(3-ethylanilino)-2-oxoethyl] 2-amino-4-chlorobenzoate
CID 2513141

Frequently Asked Questions

What is the IUPAC name of (2-ethoxy-2-oxoethyl) 2-amino-4-chlorobenzoate?
The IUPAC name of (2-ethoxy-2-oxoethyl) 2-amino-4-chlorobenzoate (CID 60642858) is (2-ethoxy-2-oxoethyl) 2-amino-4-chlorobenzoate.
What is the SMILES notation for (2-ethoxy-2-oxoethyl) 2-amino-4-chlorobenzoate?
The canonical SMILES for (2-ethoxy-2-oxoethyl) 2-amino-4-chlorobenzoate is CCOC(=O)COC(=O)c1ccc(Cl)cc1N.
What is the InChIKey of (2-ethoxy-2-oxoethyl) 2-amino-4-chlorobenzoate?
The InChIKey is HXXTWXWUTKLTHA-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H12ClNO4/c1-2-16-10(14)6-17-11(15)8-4-3-7(12)5-9(8)13/h3-5H,2,6,13H2,1H3.
What are the key properties of (2-ethoxy-2-oxoethyl) 2-amino-4-chlorobenzoate?
(2-ethoxy-2-oxoethyl) 2-amino-4-chlorobenzoate has a molecular weight of 257.67 g/mol, XLogP of 1.64, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2-ethoxy-2-oxoethyl) 2-amino-4-chlorobenzoate is sourced from PubChem (CID 60642858), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).