5-bromo-6-chloro-2-cyanopyridine-3-carboxylic acid

C7H2BrClN2O2 — CID 112757066

IUPAC5-bromo-6-chloro-2-cyanopyridine-3-carboxylic acid
SMILESN#Cc1nc(Cl)c(Br)cc1C(=O)O
InChIInChI=1S/C7H2BrClN2O2/c8-4-1-3(7(12)13)5(2-10)11-6(4)9/h1H,(H,12,13)
InChIKeyATGSYOGYMKWXAL-UHFFFAOYSA-N
MW261.46 g/mol
LogP2.07
Rot. Bonds1

About 5-bromo-6-chloro-2-cyanopyridine-3-carboxylic acid

5-bromo-6-chloro-2-cyanopyridine-3-carboxylic acid (PubChem CID 112757066) has the molecular formula C7H2BrClN2O2 and a molecular weight of 261.46 g/mol. Its IUPAC name is 5-bromo-6-chloro-2-cyanopyridine-3-carboxylic acid.

Molecular Properties

Compound Name5-bromo-6-chloro-2-cyanopyridine-3-carboxylic acid
PubChem CID112757066
Molecular FormulaC7H2BrClN2O2
Molecular Weight261.46 g/mol
Exact Mass259.90
IUPAC Name5-bromo-6-chloro-2-cyanopyridine-3-carboxylic acid
SMILESN#Cc1nc(Cl)c(Br)cc1C(=O)O
InChIInChI=1S/C7H2BrClN2O2/c8-4-1-3(7(12)13)5(2-10)11-6(4)9/h1H,(H,12,13)
InChIKeyATGSYOGYMKWXAL-UHFFFAOYSA-N
XLogP2.07
TPSA73.98 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500261.46
LogP ≤ 52.07
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 5-bromo-6-chloro-2-cyanopyridine-3-carboxylic acid?
The IUPAC name of 5-bromo-6-chloro-2-cyanopyridine-3-carboxylic acid (CID 112757066) is 5-bromo-6-chloro-2-cyanopyridine-3-carboxylic acid.
What is the SMILES notation for 5-bromo-6-chloro-2-cyanopyridine-3-carboxylic acid?
The canonical SMILES for 5-bromo-6-chloro-2-cyanopyridine-3-carboxylic acid is N#Cc1nc(Cl)c(Br)cc1C(=O)O.
What is the InChIKey of 5-bromo-6-chloro-2-cyanopyridine-3-carboxylic acid?
The InChIKey is ATGSYOGYMKWXAL-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H2BrClN2O2/c8-4-1-3(7(12)13)5(2-10)11-6(4)9/h1H,(H,12,13).
What are the key properties of 5-bromo-6-chloro-2-cyanopyridine-3-carboxylic acid?
5-bromo-6-chloro-2-cyanopyridine-3-carboxylic acid has a molecular weight of 261.46 g/mol, XLogP of 2.07, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-bromo-6-chloro-2-cyanopyridine-3-carboxylic acid is sourced from PubChem (CID 112757066), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).