6-(2-bromo-5-iodoanilino)pyridine-2-carboxylic acid

C12H8BrIN2O2 — CID 114260436

IUPAC6-(2-bromo-5-iodoanilino)pyridine-2-carboxylic acid
SMILESO=C(O)c1cccc(Nc2cc(I)ccc2Br)n1
InChIInChI=1S/C12H8BrIN2O2/c13-8-5-4-7(14)6-10(8)16-11-3-1-2-9(15-11)12(17)18/h1-6H,(H,15,16)(H,17,18)
InChIKeyPONXEYVRMFMXDN-UHFFFAOYSA-N
MW419.02 g/mol
LogP3.89
Rot. Bonds3

About 6-(2-bromo-5-iodoanilino)pyridine-2-carboxylic acid

6-(2-bromo-5-iodoanilino)pyridine-2-carboxylic acid (PubChem CID 114260436) has the molecular formula C12H8BrIN2O2 and a molecular weight of 419.02 g/mol. Its IUPAC name is 6-(2-bromo-5-iodoanilino)pyridine-2-carboxylic acid.

Molecular Properties

Compound Name6-(2-bromo-5-iodoanilino)pyridine-2-carboxylic acid
PubChem CID114260436
Molecular FormulaC12H8BrIN2O2
Molecular Weight419.02 g/mol
Exact Mass417.88
IUPAC Name6-(2-bromo-5-iodoanilino)pyridine-2-carboxylic acid
SMILESO=C(O)c1cccc(Nc2cc(I)ccc2Br)n1
InChIInChI=1S/C12H8BrIN2O2/c13-8-5-4-7(14)6-10(8)16-11-3-1-2-9(15-11)12(17)18/h1-6H,(H,15,16)(H,17,18)
InChIKeyPONXEYVRMFMXDN-UHFFFAOYSA-N
XLogP3.89
TPSA62.22 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500419.02
LogP ≤ 53.89
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'iodine', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 6-(2-bromo-5-iodoanilino)pyridine-2-carboxylic acid?
The IUPAC name of 6-(2-bromo-5-iodoanilino)pyridine-2-carboxylic acid (CID 114260436) is 6-(2-bromo-5-iodoanilino)pyridine-2-carboxylic acid.
What is the SMILES notation for 6-(2-bromo-5-iodoanilino)pyridine-2-carboxylic acid?
The canonical SMILES for 6-(2-bromo-5-iodoanilino)pyridine-2-carboxylic acid is O=C(O)c1cccc(Nc2cc(I)ccc2Br)n1.
What is the InChIKey of 6-(2-bromo-5-iodoanilino)pyridine-2-carboxylic acid?
The InChIKey is PONXEYVRMFMXDN-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H8BrIN2O2/c13-8-5-4-7(14)6-10(8)16-11-3-1-2-9(15-11)12(17)18/h1-6H,(H,15,16)(H,17,18).
What are the key properties of 6-(2-bromo-5-iodoanilino)pyridine-2-carboxylic acid?
6-(2-bromo-5-iodoanilino)pyridine-2-carboxylic acid has a molecular weight of 419.02 g/mol, XLogP of 3.89, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(2-bromo-5-iodoanilino)pyridine-2-carboxylic acid is sourced from PubChem (CID 114260436), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).