2-(6-bromo-2-pyridinyl)-2-cyanoacetic acid

C8H5BrN2O2 — CID 170903151

IUPAC2-(6-bromo-2-pyridinyl)-2-cyanoacetic acid
SMILESN#CC(C(=O)O)c1cccc(Br)n1
InChIInChI=1S/C8H5BrN2O2/c9-7-3-1-2-6(11-7)5(4-10)8(12)13/h1-3,5H,(H,12,13)
InChIKeyGMDOGCHFOZVALT-UHFFFAOYSA-N
MW241.04 g/mol
LogP1.54
Rot. Bonds2

About 2-(6-bromo-2-pyridinyl)-2-cyanoacetic acid

2-(6-bromo-2-pyridinyl)-2-cyanoacetic acid (PubChem CID 170903151) has the molecular formula C8H5BrN2O2 and a molecular weight of 241.04 g/mol. Its IUPAC name is 2-(6-bromo-2-pyridinyl)-2-cyanoacetic acid.

Molecular Properties

Compound Name2-(6-bromo-2-pyridinyl)-2-cyanoacetic acid
PubChem CID170903151
Molecular FormulaC8H5BrN2O2
Molecular Weight241.04 g/mol
Exact Mass239.95
IUPAC Name2-(6-bromo-2-pyridinyl)-2-cyanoacetic acid
SMILESN#CC(C(=O)O)c1cccc(Br)n1
InChIInChI=1S/C8H5BrN2O2/c9-7-3-1-2-6(11-7)5(4-10)8(12)13/h1-3,5H,(H,12,13)
InChIKeyGMDOGCHFOZVALT-UHFFFAOYSA-N
XLogP1.54
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 ≤ 51.54
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-(6-bromo-2-pyridinyl)-2-cyanoacetic acid?
The IUPAC name of 2-(6-bromo-2-pyridinyl)-2-cyanoacetic acid (CID 170903151) is 2-(6-bromo-2-pyridinyl)-2-cyanoacetic acid.
What is the SMILES notation for 2-(6-bromo-2-pyridinyl)-2-cyanoacetic acid?
The canonical SMILES for 2-(6-bromo-2-pyridinyl)-2-cyanoacetic acid is N#CC(C(=O)O)c1cccc(Br)n1.
What is the InChIKey of 2-(6-bromo-2-pyridinyl)-2-cyanoacetic acid?
The InChIKey is GMDOGCHFOZVALT-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H5BrN2O2/c9-7-3-1-2-6(11-7)5(4-10)8(12)13/h1-3,5H,(H,12,13).
What are the key properties of 2-(6-bromo-2-pyridinyl)-2-cyanoacetic acid?
2-(6-bromo-2-pyridinyl)-2-cyanoacetic acid has a molecular weight of 241.04 g/mol, XLogP of 1.54, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(6-bromo-2-pyridinyl)-2-cyanoacetic acid is sourced from PubChem (CID 170903151), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).