2-(3-bromo-4-chlorophenyl)-1-methyl-6-oxopiperidine-3-carboxylic acid

C13H13BrClNO3 — CID 83240953

IUPAC2-(3-bromo-4-chlorophenyl)-1-methyl-6-oxopiperidine-3-carboxylic acid
SMILESCN1C(=O)CCC(C(=O)O)C1c1ccc(Cl)c(Br)c1
InChIInChI=1S/C13H13BrClNO3/c1-16-11(17)5-3-8(13(18)19)12(16)7-2-4-10(15)9(14)6-7/h2,4,6,8,12H,3,5H2,1H3,(H,18,19)
InChIKeyFZLFLLOXMMCFKT-UHFFFAOYSA-N
MW346.61 g/mol
LogP3.10
Rot. Bonds2

About 2-(3-bromo-4-chlorophenyl)-1-methyl-6-oxopiperidine-3-carboxylic acid

2-(3-bromo-4-chlorophenyl)-1-methyl-6-oxopiperidine-3-carboxylic acid (PubChem CID 83240953) has the molecular formula C13H13BrClNO3 and a molecular weight of 346.61 g/mol. Its IUPAC name is 2-(3-bromo-4-chlorophenyl)-1-methyl-6-oxopiperidine-3-carboxylic acid.

Molecular Properties

Compound Name2-(3-bromo-4-chlorophenyl)-1-methyl-6-oxopiperidine-3-carboxylic acid
PubChem CID83240953
Molecular FormulaC13H13BrClNO3
Molecular Weight346.61 g/mol
Exact Mass344.98
IUPAC Name2-(3-bromo-4-chlorophenyl)-1-methyl-6-oxopiperidine-3-carboxylic acid
SMILESCN1C(=O)CCC(C(=O)O)C1c1ccc(Cl)c(Br)c1
InChIInChI=1S/C13H13BrClNO3/c1-16-11(17)5-3-8(13(18)19)12(16)7-2-4-10(15)9(14)6-7/h2,4,6,8,12H,3,5H2,1H3,(H,18,19)
InChIKeyFZLFLLOXMMCFKT-UHFFFAOYSA-N
XLogP3.10
TPSA57.61 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500346.61
LogP ≤ 53.10
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 2-(3-bromo-4-chlorophenyl)-1-methyl-6-oxopiperidine-3-carboxylic acid?
The IUPAC name of 2-(3-bromo-4-chlorophenyl)-1-methyl-6-oxopiperidine-3-carboxylic acid (CID 83240953) is 2-(3-bromo-4-chlorophenyl)-1-methyl-6-oxopiperidine-3-carboxylic acid.
What is the SMILES notation for 2-(3-bromo-4-chlorophenyl)-1-methyl-6-oxopiperidine-3-carboxylic acid?
The canonical SMILES for 2-(3-bromo-4-chlorophenyl)-1-methyl-6-oxopiperidine-3-carboxylic acid is CN1C(=O)CCC(C(=O)O)C1c1ccc(Cl)c(Br)c1.
What is the InChIKey of 2-(3-bromo-4-chlorophenyl)-1-methyl-6-oxopiperidine-3-carboxylic acid?
The InChIKey is FZLFLLOXMMCFKT-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H13BrClNO3/c1-16-11(17)5-3-8(13(18)19)12(16)7-2-4-10(15)9(14)6-7/h2,4,6,8,12H,3,5H2,1H3,(H,18,19).
What are the key properties of 2-(3-bromo-4-chlorophenyl)-1-methyl-6-oxopiperidine-3-carboxylic acid?
2-(3-bromo-4-chlorophenyl)-1-methyl-6-oxopiperidine-3-carboxylic acid has a molecular weight of 346.61 g/mol, XLogP of 3.10, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3-bromo-4-chlorophenyl)-1-methyl-6-oxopiperidine-3-carboxylic acid is sourced from PubChem (CID 83240953), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).