6-(3-bromo-4-iodoanilino)-3-chloropyridine-2-carboxylic acid

C12H7BrClIN2O2 — CID 114262232

IUPAC6-(3-bromo-4-iodoanilino)-3-chloropyridine-2-carboxylic acid
SMILESO=C(O)c1nc(Nc2ccc(I)c(Br)c2)ccc1Cl
InChIInChI=1S/C12H7BrClIN2O2/c13-7-5-6(1-3-9(7)15)16-10-4-2-8(14)11(17-10)12(18)19/h1-5H,(H,16,17)(H,18,19)
InChIKeyOBNNLWCIQGFMDE-UHFFFAOYSA-N
MW453.46 g/mol
LogP4.54
Rot. Bonds3

About 6-(3-bromo-4-iodoanilino)-3-chloropyridine-2-carboxylic acid

6-(3-bromo-4-iodoanilino)-3-chloropyridine-2-carboxylic acid (PubChem CID 114262232) has the molecular formula C12H7BrClIN2O2 and a molecular weight of 453.46 g/mol. Its IUPAC name is 6-(3-bromo-4-iodoanilino)-3-chloropyridine-2-carboxylic acid.

Molecular Properties

Compound Name6-(3-bromo-4-iodoanilino)-3-chloropyridine-2-carboxylic acid
PubChem CID114262232
Molecular FormulaC12H7BrClIN2O2
Molecular Weight453.46 g/mol
Exact Mass451.84
IUPAC Name6-(3-bromo-4-iodoanilino)-3-chloropyridine-2-carboxylic acid
SMILESO=C(O)c1nc(Nc2ccc(I)c(Br)c2)ccc1Cl
InChIInChI=1S/C12H7BrClIN2O2/c13-7-5-6(1-3-9(7)15)16-10-4-2-8(14)11(17-10)12(18)19/h1-5H,(H,16,17)(H,18,19)
InChIKeyOBNNLWCIQGFMDE-UHFFFAOYSA-N
XLogP4.54
TPSA62.22 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500453.46
LogP ≤ 54.54
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

6-(3-bromo-4-fluoroanilino)-3-chloropyridine-2-carboxylic acid
CID 104779776
6-(4-bromo-3-methylanilino)-3-chloropyridine-2-carboxylic acid
CID 29038766
3-chloro-6-(4-iodoanilino)pyridine-2-carboxylic acid
CID 28976726
6-(4-bromo-3,5-dimethylanilino)-3-chloropyridine-2-carboxylic acid
CID 107575433
6-(2-bromo-4-methylanilino)-3-chloropyridine-2-carboxylic acid
CID 29032205
6-(2-bromo-4-fluoroanilino)-3-chloropyridine-2-carboxylic acid
CID 28939546
3-chloro-6-(3-fluoro-4-methoxyanilino)pyridine-2-carboxylic acid
CID 43381012
5-(3-bromo-4-iodoanilino)pyrazine-2-carboxylic acid
CID 114262227
3-chloro-6-(4-propan-2-yloxyanilino)pyridine-2-carboxylic acid
CID 28969994
3-chloro-6-(2,6-dichloroanilino)pyridine-2-carboxylic acid
CID 65499398
3-chloro-6-(2-chloro-5-fluoroanilino)pyridine-2-carboxylic acid
CID 107528825
3-chloro-6-(2,3,5,6-tetrafluoroanilino)pyridine-2-carboxylic acid
CID 107645085

Frequently Asked Questions

What is the IUPAC name of 6-(3-bromo-4-iodoanilino)-3-chloropyridine-2-carboxylic acid?
The IUPAC name of 6-(3-bromo-4-iodoanilino)-3-chloropyridine-2-carboxylic acid (CID 114262232) is 6-(3-bromo-4-iodoanilino)-3-chloropyridine-2-carboxylic acid.
What is the SMILES notation for 6-(3-bromo-4-iodoanilino)-3-chloropyridine-2-carboxylic acid?
The canonical SMILES for 6-(3-bromo-4-iodoanilino)-3-chloropyridine-2-carboxylic acid is O=C(O)c1nc(Nc2ccc(I)c(Br)c2)ccc1Cl.
What is the InChIKey of 6-(3-bromo-4-iodoanilino)-3-chloropyridine-2-carboxylic acid?
The InChIKey is OBNNLWCIQGFMDE-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H7BrClIN2O2/c13-7-5-6(1-3-9(7)15)16-10-4-2-8(14)11(17-10)12(18)19/h1-5H,(H,16,17)(H,18,19).
What are the key properties of 6-(3-bromo-4-iodoanilino)-3-chloropyridine-2-carboxylic acid?
6-(3-bromo-4-iodoanilino)-3-chloropyridine-2-carboxylic acid has a molecular weight of 453.46 g/mol, XLogP of 4.54, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(3-bromo-4-iodoanilino)-3-chloropyridine-2-carboxylic acid is sourced from PubChem (CID 114262232), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).