5-bromo-3-(cyanomethyl)pyridine-2-carboxylic acid

C8H5BrN2O2 — CID 175885171

IUPAC5-bromo-3-(cyanomethyl)pyridine-2-carboxylic acid
SMILESN#CCc1cc(Br)cnc1C(=O)O
InChIInChI=1S/C8H5BrN2O2/c9-6-3-5(1-2-10)7(8(12)13)11-4-6/h3-4H,1H2,(H,12,13)
InChIKeyBFTOGCLOHKJNTE-UHFFFAOYSA-N
MW241.04 g/mol
LogP1.61
Rot. Bonds2

About 5-bromo-3-(cyanomethyl)pyridine-2-carboxylic acid

5-bromo-3-(cyanomethyl)pyridine-2-carboxylic acid (PubChem CID 175885171) has the molecular formula C8H5BrN2O2 and a molecular weight of 241.04 g/mol. Its IUPAC name is 5-bromo-3-(cyanomethyl)pyridine-2-carboxylic acid.

Molecular Properties

Compound Name5-bromo-3-(cyanomethyl)pyridine-2-carboxylic acid
PubChem CID175885171
Molecular FormulaC8H5BrN2O2
Molecular Weight241.04 g/mol
Exact Mass239.95
IUPAC Name5-bromo-3-(cyanomethyl)pyridine-2-carboxylic acid
SMILESN#CCc1cc(Br)cnc1C(=O)O
InChIInChI=1S/C8H5BrN2O2/c9-6-3-5(1-2-10)7(8(12)13)11-4-6/h3-4H,1H2,(H,12,13)
InChIKeyBFTOGCLOHKJNTE-UHFFFAOYSA-N
XLogP1.61
TPSA73.98 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500241.04
LogP ≤ 51.61
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 5-bromo-3-(cyanomethyl)pyridine-2-carboxylic acid?
The IUPAC name of 5-bromo-3-(cyanomethyl)pyridine-2-carboxylic acid (CID 175885171) is 5-bromo-3-(cyanomethyl)pyridine-2-carboxylic acid.
What is the SMILES notation for 5-bromo-3-(cyanomethyl)pyridine-2-carboxylic acid?
The canonical SMILES for 5-bromo-3-(cyanomethyl)pyridine-2-carboxylic acid is N#CCc1cc(Br)cnc1C(=O)O.
What is the InChIKey of 5-bromo-3-(cyanomethyl)pyridine-2-carboxylic acid?
The InChIKey is BFTOGCLOHKJNTE-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H5BrN2O2/c9-6-3-5(1-2-10)7(8(12)13)11-4-6/h3-4H,1H2,(H,12,13).
What are the key properties of 5-bromo-3-(cyanomethyl)pyridine-2-carboxylic acid?
5-bromo-3-(cyanomethyl)pyridine-2-carboxylic acid has a molecular weight of 241.04 g/mol, XLogP of 1.61, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-bromo-3-(cyanomethyl)pyridine-2-carboxylic acid is sourced from PubChem (CID 175885171), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).