3-iodopyridine-4-carboxylic acid

C6H4INO2 — CID 619275

IUPAC3-iodopyridine-4-carboxylic acid
SMILESO=C(O)c1ccncc1I
InChIInChI=1S/C6H4INO2/c7-5-3-8-2-1-4(5)6(9)10/h1-3H,(H,9,10)
InChIKeyMJSNRTLYWDXHAQ-UHFFFAOYSA-N
MW249.01 g/mol
LogP1.38
Rot. Bonds1

About 3-iodopyridine-4-carboxylic acid

3-iodopyridine-4-carboxylic acid (PubChem CID 619275) has the molecular formula C6H4INO2 and a molecular weight of 249.01 g/mol. Its IUPAC name is 3-iodopyridine-4-carboxylic acid.

Molecular Properties

Compound Name3-iodopyridine-4-carboxylic acid
PubChem CID619275
Molecular FormulaC6H4INO2
Molecular Weight249.01 g/mol
Exact Mass248.93
IUPAC Name3-iodopyridine-4-carboxylic acid
SMILESO=C(O)c1ccncc1I
InChIInChI=1S/C6H4INO2/c7-5-3-8-2-1-4(5)6(9)10/h1-3H,(H,9,10)
InChIKeyMJSNRTLYWDXHAQ-UHFFFAOYSA-N
XLogP1.38
TPSA50.19 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500249.01
LogP ≤ 51.38
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-iodopyridine-4-carboxylic acid?
The IUPAC name of 3-iodopyridine-4-carboxylic acid (CID 619275) is 3-iodopyridine-4-carboxylic acid.
What is the SMILES notation for 3-iodopyridine-4-carboxylic acid?
The canonical SMILES for 3-iodopyridine-4-carboxylic acid is O=C(O)c1ccncc1I.
What is the InChIKey of 3-iodopyridine-4-carboxylic acid?
The InChIKey is MJSNRTLYWDXHAQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H4INO2/c7-5-3-8-2-1-4(5)6(9)10/h1-3H,(H,9,10).
What are the key properties of 3-iodopyridine-4-carboxylic acid?
3-iodopyridine-4-carboxylic acid has a molecular weight of 249.01 g/mol, XLogP of 1.38, 1 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-iodopyridine-4-carboxylic acid is sourced from PubChem (CID 619275), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).