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

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Related Compounds

6-[(Propan-2-yl)amino]pyridine-3-carboxylic acid
CID 28400003
6-(Ethylamino)pyridine-3-carboxylic acid
CID 11744994
6-(Propylamino)nicotinic acid
CID 28399946
6-(Butylamino)pyridine-3-carboxylic acid
CID 28400380
Methyl 5-bromo-2-[4-(cyclohexylamino)-3-hydroxypiperidin-1-yl]pyridine-3-carboxylate
CID 60156214
methyl 5-bromo-2-[(3R,4R)-4-(cyclohexylamino)-3-hydroxypiperidin-1-yl]pyridine-3-carboxylate
CID 73295685
6-(Pentan-3-ylamino)nicotinic acid
CID 28400056
6-(Butan-2-ylamino)pyridine-3-carboxylic acid
CID 43187332
5-[4-Bromo-6-(ethylcarbamoylamino)-3-pyridinyl]pyridine-3-carboxylic acid
CID 72712257
Ethyl 6-[4-(anilinocarbonyl)piperazin-1-yl]-5-bromonicotinate
CID 24751572
Methyl 5-bromo-2-[4-[(3-hydroxycyclohexyl)amino]piperidin-1-yl]pyridine-3-carboxylate
CID 60156206
methyl 5-bromo-2-[4-[[(1R,2R)-2-hydroxycyclohexyl]amino]piperidin-1-yl]pyridine-3-carboxylate
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).