5-iodo-6-methyl-4-oxo-3H-pyridine-3-carboxylic acid

C7H6INO3 — CID 73430231

IUPAC5-iodo-6-methyl-4-oxo-3H-pyridine-3-carboxylic acid
SMILESCC1=C(I)C(=O)C(C(=O)O)C=N1
InChIInChI=1S/C7H6INO3/c1-3-5(8)6(10)4(2-9-3)7(11)12/h2,4H,1H3,(H,11,12)
InChIKeyDSQQOATUOBUCSR-UHFFFAOYSA-N
MW279.03 g/mol
LogP1.01
Rot. Bonds1

About 5-iodo-6-methyl-4-oxo-3H-pyridine-3-carboxylic acid

5-iodo-6-methyl-4-oxo-3H-pyridine-3-carboxylic acid (PubChem CID 73430231) has the molecular formula C7H6INO3 and a molecular weight of 279.03 g/mol. Its IUPAC name is 5-iodo-6-methyl-4-oxo-3H-pyridine-3-carboxylic acid.

Molecular Properties

Compound Name5-iodo-6-methyl-4-oxo-3H-pyridine-3-carboxylic acid
PubChem CID73430231
Molecular FormulaC7H6INO3
Molecular Weight279.03 g/mol
Exact Mass278.94
IUPAC Name5-iodo-6-methyl-4-oxo-3H-pyridine-3-carboxylic acid
SMILESCC1=C(I)C(=O)C(C(=O)O)C=N1
InChIInChI=1S/C7H6INO3/c1-3-5(8)6(10)4(2-9-3)7(11)12/h2,4H,1H3,(H,11,12)
InChIKeyDSQQOATUOBUCSR-UHFFFAOYSA-N
XLogP1.01
TPSA66.73 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500279.03
LogP ≤ 51.01
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'ene_one_hal(17)', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'iodine', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 5-iodo-6-methyl-4-oxo-3H-pyridine-3-carboxylic acid?
The IUPAC name of 5-iodo-6-methyl-4-oxo-3H-pyridine-3-carboxylic acid (CID 73430231) is 5-iodo-6-methyl-4-oxo-3H-pyridine-3-carboxylic acid.
What is the SMILES notation for 5-iodo-6-methyl-4-oxo-3H-pyridine-3-carboxylic acid?
The canonical SMILES for 5-iodo-6-methyl-4-oxo-3H-pyridine-3-carboxylic acid is CC1=C(I)C(=O)C(C(=O)O)C=N1.
What is the InChIKey of 5-iodo-6-methyl-4-oxo-3H-pyridine-3-carboxylic acid?
The InChIKey is DSQQOATUOBUCSR-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H6INO3/c1-3-5(8)6(10)4(2-9-3)7(11)12/h2,4H,1H3,(H,11,12).
What are the key properties of 5-iodo-6-methyl-4-oxo-3H-pyridine-3-carboxylic acid?
5-iodo-6-methyl-4-oxo-3H-pyridine-3-carboxylic acid has a molecular weight of 279.03 g/mol, XLogP of 1.01, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-iodo-6-methyl-4-oxo-3H-pyridine-3-carboxylic acid is sourced from PubChem (CID 73430231), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).