1-(3-bromo-4-cyanophenyl)piperidine-2-carboxylic acid

C13H13BrN2O2 — CID 107275315

IUPAC1-(3-bromo-4-cyanophenyl)piperidine-2-carboxylic acid
SMILESN#Cc1ccc(N2CCCCC2C(=O)O)cc1Br
InChIInChI=1S/C13H13BrN2O2/c14-11-7-10(5-4-9(11)8-15)16-6-2-1-3-12(16)13(17)18/h4-5,7,12H,1-3,6H2,(H,17,18)
InChIKeyDTXOAEKEDHCNQU-UHFFFAOYSA-N
MW309.16 g/mol
LogP2.76
Rot. Bonds2

About 1-(3-bromo-4-cyanophenyl)piperidine-2-carboxylic acid

1-(3-bromo-4-cyanophenyl)piperidine-2-carboxylic acid (PubChem CID 107275315) has the molecular formula C13H13BrN2O2 and a molecular weight of 309.16 g/mol. Its IUPAC name is 1-(3-bromo-4-cyanophenyl)piperidine-2-carboxylic acid.

Molecular Properties

Compound Name1-(3-bromo-4-cyanophenyl)piperidine-2-carboxylic acid
PubChem CID107275315
Molecular FormulaC13H13BrN2O2
Molecular Weight309.16 g/mol
Exact Mass308.02
IUPAC Name1-(3-bromo-4-cyanophenyl)piperidine-2-carboxylic acid
SMILESN#Cc1ccc(N2CCCCC2C(=O)O)cc1Br
InChIInChI=1S/C13H13BrN2O2/c14-11-7-10(5-4-9(11)8-15)16-6-2-1-3-12(16)13(17)18/h4-5,7,12H,1-3,6H2,(H,17,18)
InChIKeyDTXOAEKEDHCNQU-UHFFFAOYSA-N
XLogP2.76
TPSA64.33 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500309.16
LogP ≤ 52.76
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 1-(3-bromo-4-cyanophenyl)piperidine-2-carboxylic acid?
The IUPAC name of 1-(3-bromo-4-cyanophenyl)piperidine-2-carboxylic acid (CID 107275315) is 1-(3-bromo-4-cyanophenyl)piperidine-2-carboxylic acid.
What is the SMILES notation for 1-(3-bromo-4-cyanophenyl)piperidine-2-carboxylic acid?
The canonical SMILES for 1-(3-bromo-4-cyanophenyl)piperidine-2-carboxylic acid is N#Cc1ccc(N2CCCCC2C(=O)O)cc1Br.
What is the InChIKey of 1-(3-bromo-4-cyanophenyl)piperidine-2-carboxylic acid?
The InChIKey is DTXOAEKEDHCNQU-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H13BrN2O2/c14-11-7-10(5-4-9(11)8-15)16-6-2-1-3-12(16)13(17)18/h4-5,7,12H,1-3,6H2,(H,17,18).
What are the key properties of 1-(3-bromo-4-cyanophenyl)piperidine-2-carboxylic acid?
1-(3-bromo-4-cyanophenyl)piperidine-2-carboxylic acid has a molecular weight of 309.16 g/mol, XLogP of 2.76, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-bromo-4-cyanophenyl)piperidine-2-carboxylic acid is sourced from PubChem (CID 107275315), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).