4-(2-bromobenzoyl)-3-methylpiperazine-2-carboxylic acid

C13H15BrN2O3 — CID 84607508

IUPAC4-(2-bromobenzoyl)-3-methylpiperazine-2-carboxylic acid
SMILESCC1C(C(=O)O)NCCN1C(=O)c1ccccc1Br
InChIInChI=1S/C13H15BrN2O3/c1-8-11(13(18)19)15-6-7-16(8)12(17)9-4-2-3-5-10(9)14/h2-5,8,11,15H,6-7H2,1H3,(H,18,19)
InChIKeyGVNGBVFNNWFYEZ-UHFFFAOYSA-N
MW327.18 g/mol
LogP1.34
Rot. Bonds2

About 4-(2-bromobenzoyl)-3-methylpiperazine-2-carboxylic acid

4-(2-bromobenzoyl)-3-methylpiperazine-2-carboxylic acid (PubChem CID 84607508) has the molecular formula C13H15BrN2O3 and a molecular weight of 327.18 g/mol. Its IUPAC name is 4-(2-bromobenzoyl)-3-methylpiperazine-2-carboxylic acid.

Molecular Properties

Compound Name4-(2-bromobenzoyl)-3-methylpiperazine-2-carboxylic acid
PubChem CID84607508
Molecular FormulaC13H15BrN2O3
Molecular Weight327.18 g/mol
Exact Mass326.03
IUPAC Name4-(2-bromobenzoyl)-3-methylpiperazine-2-carboxylic acid
SMILESCC1C(C(=O)O)NCCN1C(=O)c1ccccc1Br
InChIInChI=1S/C13H15BrN2O3/c1-8-11(13(18)19)15-6-7-16(8)12(17)9-4-2-3-5-10(9)14/h2-5,8,11,15H,6-7H2,1H3,(H,18,19)
InChIKeyGVNGBVFNNWFYEZ-UHFFFAOYSA-N
XLogP1.34
TPSA69.64 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500327.18
LogP ≤ 51.34
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 4-(2-bromobenzoyl)-3-methylpiperazine-2-carboxylic acid?
The IUPAC name of 4-(2-bromobenzoyl)-3-methylpiperazine-2-carboxylic acid (CID 84607508) is 4-(2-bromobenzoyl)-3-methylpiperazine-2-carboxylic acid.
What is the SMILES notation for 4-(2-bromobenzoyl)-3-methylpiperazine-2-carboxylic acid?
The canonical SMILES for 4-(2-bromobenzoyl)-3-methylpiperazine-2-carboxylic acid is CC1C(C(=O)O)NCCN1C(=O)c1ccccc1Br.
What is the InChIKey of 4-(2-bromobenzoyl)-3-methylpiperazine-2-carboxylic acid?
The InChIKey is GVNGBVFNNWFYEZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15BrN2O3/c1-8-11(13(18)19)15-6-7-16(8)12(17)9-4-2-3-5-10(9)14/h2-5,8,11,15H,6-7H2,1H3,(H,18,19).
What are the key properties of 4-(2-bromobenzoyl)-3-methylpiperazine-2-carboxylic acid?
4-(2-bromobenzoyl)-3-methylpiperazine-2-carboxylic acid has a molecular weight of 327.18 g/mol, XLogP of 1.34, 2 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(2-bromobenzoyl)-3-methylpiperazine-2-carboxylic acid is sourced from PubChem (CID 84607508), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).