5-bromo-2-(2-methyl-3-oxopiperazin-1-yl)pyridine-3-carboxylic acid

C11H12BrN3O3 — CID 63606105

IUPAC5-bromo-2-(2-methyl-3-oxopiperazin-1-yl)pyridine-3-carboxylic acid
SMILESCC1C(=O)NCCN1c1ncc(Br)cc1C(=O)O
InChIInChI=1S/C11H12BrN3O3/c1-6-10(16)13-2-3-15(6)9-8(11(17)18)4-7(12)5-14-9/h4-6H,2-3H2,1H3,(H,13,16)(H,17,18)
InChIKeyTWYZNZIHHXXNJQ-UHFFFAOYSA-N
MW314.14 g/mol
LogP0.87
Rot. Bonds2

About 5-bromo-2-(2-methyl-3-oxopiperazin-1-yl)pyridine-3-carboxylic acid

5-bromo-2-(2-methyl-3-oxopiperazin-1-yl)pyridine-3-carboxylic acid (PubChem CID 63606105) has the molecular formula C11H12BrN3O3 and a molecular weight of 314.14 g/mol. Its IUPAC name is 5-bromo-2-(2-methyl-3-oxopiperazin-1-yl)pyridine-3-carboxylic acid.

Molecular Properties

Compound Name5-bromo-2-(2-methyl-3-oxopiperazin-1-yl)pyridine-3-carboxylic acid
PubChem CID63606105
Molecular FormulaC11H12BrN3O3
Molecular Weight314.14 g/mol
Exact Mass313.01
IUPAC Name5-bromo-2-(2-methyl-3-oxopiperazin-1-yl)pyridine-3-carboxylic acid
SMILESCC1C(=O)NCCN1c1ncc(Br)cc1C(=O)O
InChIInChI=1S/C11H12BrN3O3/c1-6-10(16)13-2-3-15(6)9-8(11(17)18)4-7(12)5-14-9/h4-6H,2-3H2,1H3,(H,13,16)(H,17,18)
InChIKeyTWYZNZIHHXXNJQ-UHFFFAOYSA-N
XLogP0.87
TPSA82.53 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500314.14
LogP ≤ 50.87
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze 5-bromo-2-(2-methyl-3-oxopiperazin-1-yl)pyridine-3-carboxylic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

CID 28400003
CID 28400003
CID 11744994
CID 11744994
CID 28399946
CID 28399946
CID 28400380
CID 28400380
CID 60156214
CID 60156214
CID 73295685
CID 73295685
CID 28400056
CID 28400056
CID 43187332
CID 43187332
CID 72712257
CID 72712257
CID 24751572
CID 24751572
CID 60156206
CID 60156206
CID 60156210
CID 60156210

Frequently Asked Questions

What is the IUPAC name of 5-bromo-2-(2-methyl-3-oxopiperazin-1-yl)pyridine-3-carboxylic acid?
The IUPAC name of 5-bromo-2-(2-methyl-3-oxopiperazin-1-yl)pyridine-3-carboxylic acid (CID 63606105) is 5-bromo-2-(2-methyl-3-oxopiperazin-1-yl)pyridine-3-carboxylic acid.
What is the SMILES notation for 5-bromo-2-(2-methyl-3-oxopiperazin-1-yl)pyridine-3-carboxylic acid?
The canonical SMILES for 5-bromo-2-(2-methyl-3-oxopiperazin-1-yl)pyridine-3-carboxylic acid is CC1C(=O)NCCN1c1ncc(Br)cc1C(=O)O.
What is the InChIKey of 5-bromo-2-(2-methyl-3-oxopiperazin-1-yl)pyridine-3-carboxylic acid?
The InChIKey is TWYZNZIHHXXNJQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H12BrN3O3/c1-6-10(16)13-2-3-15(6)9-8(11(17)18)4-7(12)5-14-9/h4-6H,2-3H2,1H3,(H,13,16)(H,17,18).
What are the key properties of 5-bromo-2-(2-methyl-3-oxopiperazin-1-yl)pyridine-3-carboxylic acid?
5-bromo-2-(2-methyl-3-oxopiperazin-1-yl)pyridine-3-carboxylic acid has a molecular weight of 314.14 g/mol, XLogP of 0.87, 2 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-bromo-2-(2-methyl-3-oxopiperazin-1-yl)pyridine-3-carboxylic acid is sourced from PubChem (CID 63606105), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).