4-(4-iodo-2-oxo-1-pyridinyl)-2,2-dimethylbutanoic acid

C11H14INO3 — CID 70847458

IUPAC4-(4-iodo-2-oxo-1-pyridinyl)-2,2-dimethylbutanoic acid
SMILESCC(C)(CCn1ccc(I)cc1=O)C(=O)O
InChIInChI=1S/C11H14INO3/c1-11(2,10(15)16)4-6-13-5-3-8(12)7-9(13)14/h3,5,7H,4,6H2,1-2H3,(H,15,16)
InChIKeyXKOFFRUIBJLKHJ-UHFFFAOYSA-N
MW335.14 g/mol
LogP1.95
Rot. Bonds4

About 4-(4-iodo-2-oxo-1-pyridinyl)-2,2-dimethylbutanoic acid

4-(4-iodo-2-oxo-1-pyridinyl)-2,2-dimethylbutanoic acid (PubChem CID 70847458) has the molecular formula C11H14INO3 and a molecular weight of 335.14 g/mol. Its IUPAC name is 4-(4-iodo-2-oxo-1-pyridinyl)-2,2-dimethylbutanoic acid.

Molecular Properties

Compound Name4-(4-iodo-2-oxo-1-pyridinyl)-2,2-dimethylbutanoic acid
PubChem CID70847458
Molecular FormulaC11H14INO3
Molecular Weight335.14 g/mol
Exact Mass335.00
IUPAC Name4-(4-iodo-2-oxo-1-pyridinyl)-2,2-dimethylbutanoic acid
SMILESCC(C)(CCn1ccc(I)cc1=O)C(=O)O
InChIInChI=1S/C11H14INO3/c1-11(2,10(15)16)4-6-13-5-3-8(12)7-9(13)14/h3,5,7H,4,6H2,1-2H3,(H,15,16)
InChIKeyXKOFFRUIBJLKHJ-UHFFFAOYSA-N
XLogP1.95
TPSA59.30 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500335.14
LogP ≤ 51.95
H-Bond Donors ≤ 51
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 4-(4-iodo-2-oxo-1-pyridinyl)-2,2-dimethylbutanoic acid?
The IUPAC name of 4-(4-iodo-2-oxo-1-pyridinyl)-2,2-dimethylbutanoic acid (CID 70847458) is 4-(4-iodo-2-oxo-1-pyridinyl)-2,2-dimethylbutanoic acid.
What is the SMILES notation for 4-(4-iodo-2-oxo-1-pyridinyl)-2,2-dimethylbutanoic acid?
The canonical SMILES for 4-(4-iodo-2-oxo-1-pyridinyl)-2,2-dimethylbutanoic acid is CC(C)(CCn1ccc(I)cc1=O)C(=O)O.
What is the InChIKey of 4-(4-iodo-2-oxo-1-pyridinyl)-2,2-dimethylbutanoic acid?
The InChIKey is XKOFFRUIBJLKHJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H14INO3/c1-11(2,10(15)16)4-6-13-5-3-8(12)7-9(13)14/h3,5,7H,4,6H2,1-2H3,(H,15,16).
What are the key properties of 4-(4-iodo-2-oxo-1-pyridinyl)-2,2-dimethylbutanoic acid?
4-(4-iodo-2-oxo-1-pyridinyl)-2,2-dimethylbutanoic acid has a molecular weight of 335.14 g/mol, XLogP of 1.95, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(4-iodo-2-oxo-1-pyridinyl)-2,2-dimethylbutanoic acid is sourced from PubChem (CID 70847458), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).