[2-(2-bromoanilino)-2-oxoethyl] 2-amino-4-chlorobenzoate

C15H12BrClN2O3 — CID 7509052

IUPAC[2-(2-bromoanilino)-2-oxoethyl] 2-amino-4-chlorobenzoate
SMILESNc1cc(Cl)ccc1C(=O)OCC(=O)Nc1ccccc1Br
InChIInChI=1S/C15H12BrClN2O3/c16-11-3-1-2-4-13(11)19-14(20)8-22-15(21)10-6-5-9(17)7-12(10)18/h1-7H,8,18H2,(H,19,20)
InChIKeyQKMUYARMRKQRAZ-UHFFFAOYSA-N
MW383.63 g/mol
LogP3.48
Rot. Bonds4

About [2-(2-bromoanilino)-2-oxoethyl] 2-amino-4-chlorobenzoate

[2-(2-bromoanilino)-2-oxoethyl] 2-amino-4-chlorobenzoate (PubChem CID 7509052) has the molecular formula C15H12BrClN2O3 and a molecular weight of 383.63 g/mol. Its IUPAC name is [2-(2-bromoanilino)-2-oxoethyl] 2-amino-4-chlorobenzoate.

Molecular Properties

Compound Name[2-(2-bromoanilino)-2-oxoethyl] 2-amino-4-chlorobenzoate
PubChem CID7509052
Molecular FormulaC15H12BrClN2O3
Molecular Weight383.63 g/mol
Exact Mass381.97
IUPAC Name[2-(2-bromoanilino)-2-oxoethyl] 2-amino-4-chlorobenzoate
SMILESNc1cc(Cl)ccc1C(=O)OCC(=O)Nc1ccccc1Br
InChIInChI=1S/C15H12BrClN2O3/c16-11-3-1-2-4-13(11)19-14(20)8-22-15(21)10-6-5-9(17)7-12(10)18/h1-7H,8,18H2,(H,19,20)
InChIKeyQKMUYARMRKQRAZ-UHFFFAOYSA-N
XLogP3.48
TPSA81.42 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500383.63
LogP ≤ 53.48
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-(2-bromoanilino)-2-oxoethyl] 4-chloro-2-fluorobenzoate
CID 8629644
[2-(2-nitroanilino)-2-oxoethyl] 2-amino-4-chlorobenzoate
CID 7864641
[2-(4-bromo-2-fluoroanilino)-2-oxoethyl] 2-amino-4-chlorobenzoate
CID 7864571
[2-(5-chloro-2-methylanilino)-2-oxoethyl] 2-amino-4-chlorobenzoate
CID 7509015
[2-[[2-(2-bromoanilino)-2-oxoethyl]amino]-2-oxoethyl] 2-amino-4-fluorobenzoate
CID 55424504
[2-(2-bromoanilino)-2-oxoethyl] 4-amino-5-chloro-2-methoxybenzoate
CID 2385710
[2-(2,4-difluoroanilino)-2-oxoethyl] 2-amino-4-chlorobenzoate
CID 7864568
[2-(5-chloro-2-methylanilino)-2-oxoethyl] 2-bromobenzoate
CID 2624004
[2-(4-chloro-2-nitroanilino)-2-oxoethyl] 2-amino-4-chlorobenzoate
CID 7864629
[2-(4-acetamidoanilino)-2-oxoethyl] 2-amino-4-chlorobenzoate
CID 7864627
[2-(2-bromoanilino)-2-oxoethyl] 2,6-dichlorobenzoate
CID 2396477
[2-(5-chloro-2-methoxyanilino)-2-oxoethyl] 2-bromobenzoate
CID 2624069

Frequently Asked Questions

What is the IUPAC name of [2-(2-bromoanilino)-2-oxoethyl] 2-amino-4-chlorobenzoate?
The IUPAC name of [2-(2-bromoanilino)-2-oxoethyl] 2-amino-4-chlorobenzoate (CID 7509052) is [2-(2-bromoanilino)-2-oxoethyl] 2-amino-4-chlorobenzoate.
What is the SMILES notation for [2-(2-bromoanilino)-2-oxoethyl] 2-amino-4-chlorobenzoate?
The canonical SMILES for [2-(2-bromoanilino)-2-oxoethyl] 2-amino-4-chlorobenzoate is Nc1cc(Cl)ccc1C(=O)OCC(=O)Nc1ccccc1Br.
What is the InChIKey of [2-(2-bromoanilino)-2-oxoethyl] 2-amino-4-chlorobenzoate?
The InChIKey is QKMUYARMRKQRAZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H12BrClN2O3/c16-11-3-1-2-4-13(11)19-14(20)8-22-15(21)10-6-5-9(17)7-12(10)18/h1-7H,8,18H2,(H,19,20).
What are the key properties of [2-(2-bromoanilino)-2-oxoethyl] 2-amino-4-chlorobenzoate?
[2-(2-bromoanilino)-2-oxoethyl] 2-amino-4-chlorobenzoate has a molecular weight of 383.63 g/mol, XLogP of 3.48, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(2-bromoanilino)-2-oxoethyl] 2-amino-4-chlorobenzoate is sourced from PubChem (CID 7509052), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).