3-acetyl-2-iodooxynaphthalene-1-carboxylic acid

C13H9IO4 — CID 174323119

IUPAC3-acetyl-2-iodooxynaphthalene-1-carboxylic acid
SMILESCC(=O)c1cc2ccccc2c(C(=O)O)c1OI
InChIInChI=1S/C13H9IO4/c1-7(15)10-6-8-4-2-3-5-9(8)11(13(16)17)12(10)18-14/h2-6H,1H3,(H,16,17)
InChIKeyYGJUEPWOTOXIIH-UHFFFAOYSA-N
MW356.12 g/mol
LogP3.47
Rot. Bonds3

About 3-acetyl-2-iodooxynaphthalene-1-carboxylic acid

3-acetyl-2-iodooxynaphthalene-1-carboxylic acid (PubChem CID 174323119) has the molecular formula C13H9IO4 and a molecular weight of 356.12 g/mol. Its IUPAC name is 3-acetyl-2-iodooxynaphthalene-1-carboxylic acid.

Molecular Properties

Compound Name3-acetyl-2-iodooxynaphthalene-1-carboxylic acid
PubChem CID174323119
Molecular FormulaC13H9IO4
Molecular Weight356.12 g/mol
Exact Mass355.95
IUPAC Name3-acetyl-2-iodooxynaphthalene-1-carboxylic acid
SMILESCC(=O)c1cc2ccccc2c(C(=O)O)c1OI
InChIInChI=1S/C13H9IO4/c1-7(15)10-6-8-4-2-3-5-9(8)11(13(16)17)12(10)18-14/h2-6H,1H3,(H,16,17)
InChIKeyYGJUEPWOTOXIIH-UHFFFAOYSA-N
XLogP3.47
TPSA63.60 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500356.12
LogP ≤ 53.47
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 3-acetyl-2-iodooxynaphthalene-1-carboxylic acid?
The IUPAC name of 3-acetyl-2-iodooxynaphthalene-1-carboxylic acid (CID 174323119) is 3-acetyl-2-iodooxynaphthalene-1-carboxylic acid.
What is the SMILES notation for 3-acetyl-2-iodooxynaphthalene-1-carboxylic acid?
The canonical SMILES for 3-acetyl-2-iodooxynaphthalene-1-carboxylic acid is CC(=O)c1cc2ccccc2c(C(=O)O)c1OI.
What is the InChIKey of 3-acetyl-2-iodooxynaphthalene-1-carboxylic acid?
The InChIKey is YGJUEPWOTOXIIH-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H9IO4/c1-7(15)10-6-8-4-2-3-5-9(8)11(13(16)17)12(10)18-14/h2-6H,1H3,(H,16,17).
What are the key properties of 3-acetyl-2-iodooxynaphthalene-1-carboxylic acid?
3-acetyl-2-iodooxynaphthalene-1-carboxylic acid has a molecular weight of 356.12 g/mol, XLogP of 3.47, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-acetyl-2-iodooxynaphthalene-1-carboxylic acid is sourced from PubChem (CID 174323119), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).