2-[2-(2-bromoanilino)-2-oxoethyl]piperazine-1,4-dicarboxylic acid

C14H16BrN3O5 — CID 91258601

IUPAC2-[2-(2-bromoanilino)-2-oxoethyl]piperazine-1,4-dicarboxylic acid
SMILESO=C(CC1CN(C(=O)O)CCN1C(=O)O)Nc1ccccc1Br
InChIInChI=1S/C14H16BrN3O5/c15-10-3-1-2-4-11(10)16-12(19)7-9-8-17(13(20)21)5-6-18(9)14(22)23/h1-4,9H,5-8H2,(H,16,19)(H,20,21)(H,22,23)
InChIKeyMSWATYWITHAYEF-UHFFFAOYSA-N
MW386.20 g/mol
LogP2.12
Rot. Bonds3

About 2-[2-(2-bromoanilino)-2-oxoethyl]piperazine-1,4-dicarboxylic acid

2-[2-(2-bromoanilino)-2-oxoethyl]piperazine-1,4-dicarboxylic acid (PubChem CID 91258601) has the molecular formula C14H16BrN3O5 and a molecular weight of 386.20 g/mol. Its IUPAC name is 2-[2-(2-bromoanilino)-2-oxoethyl]piperazine-1,4-dicarboxylic acid.

Molecular Properties

Compound Name2-[2-(2-bromoanilino)-2-oxoethyl]piperazine-1,4-dicarboxylic acid
PubChem CID91258601
Molecular FormulaC14H16BrN3O5
Molecular Weight386.20 g/mol
Exact Mass385.03
IUPAC Name2-[2-(2-bromoanilino)-2-oxoethyl]piperazine-1,4-dicarboxylic acid
SMILESO=C(CC1CN(C(=O)O)CCN1C(=O)O)Nc1ccccc1Br
InChIInChI=1S/C14H16BrN3O5/c15-10-3-1-2-4-11(10)16-12(19)7-9-8-17(13(20)21)5-6-18(9)14(22)23/h1-4,9H,5-8H2,(H,16,19)(H,20,21)(H,22,23)
InChIKeyMSWATYWITHAYEF-UHFFFAOYSA-N
XLogP2.12
TPSA110.18 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500386.20
LogP ≤ 52.12
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2-[2-(2-bromoanilino)-2-oxoethyl]piperazine-1,4-dicarboxylic acid?
The IUPAC name of 2-[2-(2-bromoanilino)-2-oxoethyl]piperazine-1,4-dicarboxylic acid (CID 91258601) is 2-[2-(2-bromoanilino)-2-oxoethyl]piperazine-1,4-dicarboxylic acid.
What is the SMILES notation for 2-[2-(2-bromoanilino)-2-oxoethyl]piperazine-1,4-dicarboxylic acid?
The canonical SMILES for 2-[2-(2-bromoanilino)-2-oxoethyl]piperazine-1,4-dicarboxylic acid is O=C(CC1CN(C(=O)O)CCN1C(=O)O)Nc1ccccc1Br.
What is the InChIKey of 2-[2-(2-bromoanilino)-2-oxoethyl]piperazine-1,4-dicarboxylic acid?
The InChIKey is MSWATYWITHAYEF-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H16BrN3O5/c15-10-3-1-2-4-11(10)16-12(19)7-9-8-17(13(20)21)5-6-18(9)14(22)23/h1-4,9H,5-8H2,(H,16,19)(H,20,21)(H,22,23).
What are the key properties of 2-[2-(2-bromoanilino)-2-oxoethyl]piperazine-1,4-dicarboxylic acid?
2-[2-(2-bromoanilino)-2-oxoethyl]piperazine-1,4-dicarboxylic acid has a molecular weight of 386.20 g/mol, XLogP of 2.12, 3 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-(2-bromoanilino)-2-oxoethyl]piperazine-1,4-dicarboxylic acid is sourced from PubChem (CID 91258601), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).