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

C9H9ClN2O3 — CID 2389727

IUPAC(2-amino-2-oxoethyl) 2-amino-4-chlorobenzoate
SMILESNC(=O)COC(=O)c1ccc(Cl)cc1N
InChIInChI=1S/C9H9ClN2O3/c10-5-1-2-6(7(11)3-5)9(14)15-4-8(12)13/h1-3H,4,11H2,(H2,12,13)
InChIKeyRZDXUTPGNATBQC-UHFFFAOYSA-N
MW228.64 g/mol
LogP0.56
Rot. Bonds3

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

(2-amino-2-oxoethyl) 2-amino-4-chlorobenzoate (PubChem CID 2389727) has the molecular formula C9H9ClN2O3 and a molecular weight of 228.64 g/mol. Its IUPAC name is (2-amino-2-oxoethyl) 2-amino-4-chlorobenzoate.

Molecular Properties

Compound Name(2-amino-2-oxoethyl) 2-amino-4-chlorobenzoate
PubChem CID2389727
Molecular FormulaC9H9ClN2O3
Molecular Weight228.64 g/mol
Exact Mass228.03
IUPAC Name(2-amino-2-oxoethyl) 2-amino-4-chlorobenzoate
SMILESNC(=O)COC(=O)c1ccc(Cl)cc1N
InChIInChI=1S/C9H9ClN2O3/c10-5-1-2-6(7(11)3-5)9(14)15-4-8(12)13/h1-3H,4,11H2,(H2,12,13)
InChIKeyRZDXUTPGNATBQC-UHFFFAOYSA-N
XLogP0.56
TPSA95.41 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500228.64
LogP ≤ 50.56
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

(2-ethoxy-2-oxoethyl) 2-amino-4-chlorobenzoate
CID 60642858
propyl 2-amino-4-chlorobenzoate
CID 28690133
ethoxymethyl 2-amino-4-chlorobenzoate
CID 65369666
[2-(4-carbamoylanilino)-2-oxoethyl] 2-amino-4-chlorobenzoate
CID 2348332
cyclopropylmethyl 2-amino-4-chlorobenzoate
CID 28690164
[2-(4-acetamidoanilino)-2-oxoethyl] 2-amino-4-chlorobenzoate
CID 7864627
[2-(5-chloro-2-methylanilino)-2-oxoethyl] 2-amino-4-chlorobenzoate
CID 7509015
[2-(butylamino)-2-oxoethyl] 2-amino-4-chlorobenzoate
CID 7864446
(2-carbamoylphenyl)methyl 2-amino-4-chlorobenzoate
CID 61322453
[2-[[(1R)-1-(3-chlorophenyl)ethyl]amino]-2-oxoethyl] 2-amino-4-chlorobenzoate
CID 7509062
bis(2-amino-4-chlorophenyl)methanone
CID 15130044
[2-(2-bromoanilino)-2-oxoethyl] 2-amino-4-chlorobenzoate
CID 7509052

Frequently Asked Questions

What is the IUPAC name of (2-amino-2-oxoethyl) 2-amino-4-chlorobenzoate?
The IUPAC name of (2-amino-2-oxoethyl) 2-amino-4-chlorobenzoate (CID 2389727) is (2-amino-2-oxoethyl) 2-amino-4-chlorobenzoate.
What is the SMILES notation for (2-amino-2-oxoethyl) 2-amino-4-chlorobenzoate?
The canonical SMILES for (2-amino-2-oxoethyl) 2-amino-4-chlorobenzoate is NC(=O)COC(=O)c1ccc(Cl)cc1N.
What is the InChIKey of (2-amino-2-oxoethyl) 2-amino-4-chlorobenzoate?
The InChIKey is RZDXUTPGNATBQC-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H9ClN2O3/c10-5-1-2-6(7(11)3-5)9(14)15-4-8(12)13/h1-3H,4,11H2,(H2,12,13).
What are the key properties of (2-amino-2-oxoethyl) 2-amino-4-chlorobenzoate?
(2-amino-2-oxoethyl) 2-amino-4-chlorobenzoate has a molecular weight of 228.64 g/mol, XLogP of 0.56, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2-amino-2-oxoethyl) 2-amino-4-chlorobenzoate is sourced from PubChem (CID 2389727), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).