3-[2-(2-bromo-4-chloroanilino)-2-oxoethyl]piperazine-1-carboxylic acid

C13H15BrClN3O3 — CID 67460239

IUPAC3-[2-(2-bromo-4-chloroanilino)-2-oxoethyl]piperazine-1-carboxylic acid
SMILESO=C(CC1CN(C(=O)O)CCN1)Nc1ccc(Cl)cc1Br
InChIInChI=1S/C13H15BrClN3O3/c14-10-5-8(15)1-2-11(10)17-12(19)6-9-7-18(13(20)21)4-3-16-9/h1-2,5,9,16H,3-4,6-7H2,(H,17,19)(H,20,21)
InChIKeyAZQBWMJJWPXPKL-UHFFFAOYSA-N
MW376.64 g/mol
LogP2.38
Rot. Bonds3

About 3-[2-(2-bromo-4-chloroanilino)-2-oxoethyl]piperazine-1-carboxylic acid

3-[2-(2-bromo-4-chloroanilino)-2-oxoethyl]piperazine-1-carboxylic acid (PubChem CID 67460239) has the molecular formula C13H15BrClN3O3 and a molecular weight of 376.64 g/mol. Its IUPAC name is 3-[2-(2-bromo-4-chloroanilino)-2-oxoethyl]piperazine-1-carboxylic acid.

Molecular Properties

Compound Name3-[2-(2-bromo-4-chloroanilino)-2-oxoethyl]piperazine-1-carboxylic acid
PubChem CID67460239
Molecular FormulaC13H15BrClN3O3
Molecular Weight376.64 g/mol
Exact Mass375.00
IUPAC Name3-[2-(2-bromo-4-chloroanilino)-2-oxoethyl]piperazine-1-carboxylic acid
SMILESO=C(CC1CN(C(=O)O)CCN1)Nc1ccc(Cl)cc1Br
InChIInChI=1S/C13H15BrClN3O3/c14-10-5-8(15)1-2-11(10)17-12(19)6-9-7-18(13(20)21)4-3-16-9/h1-2,5,9,16H,3-4,6-7H2,(H,17,19)(H,20,21)
InChIKeyAZQBWMJJWPXPKL-UHFFFAOYSA-N
XLogP2.38
TPSA81.67 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500376.64
LogP ≤ 52.38
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 3-[2-(2-bromo-4-chloroanilino)-2-oxoethyl]piperazine-1-carboxylic acid?
The IUPAC name of 3-[2-(2-bromo-4-chloroanilino)-2-oxoethyl]piperazine-1-carboxylic acid (CID 67460239) is 3-[2-(2-bromo-4-chloroanilino)-2-oxoethyl]piperazine-1-carboxylic acid.
What is the SMILES notation for 3-[2-(2-bromo-4-chloroanilino)-2-oxoethyl]piperazine-1-carboxylic acid?
The canonical SMILES for 3-[2-(2-bromo-4-chloroanilino)-2-oxoethyl]piperazine-1-carboxylic acid is O=C(CC1CN(C(=O)O)CCN1)Nc1ccc(Cl)cc1Br.
What is the InChIKey of 3-[2-(2-bromo-4-chloroanilino)-2-oxoethyl]piperazine-1-carboxylic acid?
The InChIKey is AZQBWMJJWPXPKL-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15BrClN3O3/c14-10-5-8(15)1-2-11(10)17-12(19)6-9-7-18(13(20)21)4-3-16-9/h1-2,5,9,16H,3-4,6-7H2,(H,17,19)(H,20,21).
What are the key properties of 3-[2-(2-bromo-4-chloroanilino)-2-oxoethyl]piperazine-1-carboxylic acid?
3-[2-(2-bromo-4-chloroanilino)-2-oxoethyl]piperazine-1-carboxylic acid has a molecular weight of 376.64 g/mol, XLogP of 2.38, 3 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-(2-bromo-4-chloroanilino)-2-oxoethyl]piperazine-1-carboxylic acid is sourced from PubChem (CID 67460239), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).