3-iodo-3a,4,5,6-tetrahydrocyclopenta[d][1,2]oxazole-6a-carboxylic acid

C7H8INO3 — CID 166662639

IUPAC3-iodo-3a,4,5,6-tetrahydrocyclopenta[d][1,2]oxazole-6a-carboxylic acid
SMILESO=C(O)C12CCCC1C(I)=NO2
InChIInChI=1S/C7H8INO3/c8-5-4-2-1-3-7(4,6(10)11)12-9-5/h4H,1-3H2,(H,10,11)
InChIKeyUAZNATHPFMEEIO-UHFFFAOYSA-N
MW281.05 g/mol
LogP1.39
Rot. Bonds1

About 3-iodo-3a,4,5,6-tetrahydrocyclopenta[d][1,2]oxazole-6a-carboxylic acid

3-iodo-3a,4,5,6-tetrahydrocyclopenta[d][1,2]oxazole-6a-carboxylic acid (PubChem CID 166662639) has the molecular formula C7H8INO3 and a molecular weight of 281.05 g/mol. Its IUPAC name is 3-iodo-3a,4,5,6-tetrahydrocyclopenta[d][1,2]oxazole-6a-carboxylic acid.

Molecular Properties

Compound Name3-iodo-3a,4,5,6-tetrahydrocyclopenta[d][1,2]oxazole-6a-carboxylic acid
PubChem CID166662639
Molecular FormulaC7H8INO3
Molecular Weight281.05 g/mol
Exact Mass280.95
IUPAC Name3-iodo-3a,4,5,6-tetrahydrocyclopenta[d][1,2]oxazole-6a-carboxylic acid
SMILESO=C(O)C12CCCC1C(I)=NO2
InChIInChI=1S/C7H8INO3/c8-5-4-2-1-3-7(4,6(10)11)12-9-5/h4H,1-3H2,(H,10,11)
InChIKeyUAZNATHPFMEEIO-UHFFFAOYSA-N
XLogP1.39
TPSA58.89 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500281.05
LogP ≤ 51.39
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-iodo-3a,4,5,6-tetrahydrocyclopenta[d][1,2]oxazole-6a-carboxylic acid?
The IUPAC name of 3-iodo-3a,4,5,6-tetrahydrocyclopenta[d][1,2]oxazole-6a-carboxylic acid (CID 166662639) is 3-iodo-3a,4,5,6-tetrahydrocyclopenta[d][1,2]oxazole-6a-carboxylic acid.
What is the SMILES notation for 3-iodo-3a,4,5,6-tetrahydrocyclopenta[d][1,2]oxazole-6a-carboxylic acid?
The canonical SMILES for 3-iodo-3a,4,5,6-tetrahydrocyclopenta[d][1,2]oxazole-6a-carboxylic acid is O=C(O)C12CCCC1C(I)=NO2.
What is the InChIKey of 3-iodo-3a,4,5,6-tetrahydrocyclopenta[d][1,2]oxazole-6a-carboxylic acid?
The InChIKey is UAZNATHPFMEEIO-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H8INO3/c8-5-4-2-1-3-7(4,6(10)11)12-9-5/h4H,1-3H2,(H,10,11).
What are the key properties of 3-iodo-3a,4,5,6-tetrahydrocyclopenta[d][1,2]oxazole-6a-carboxylic acid?
3-iodo-3a,4,5,6-tetrahydrocyclopenta[d][1,2]oxazole-6a-carboxylic acid has a molecular weight of 281.05 g/mol, XLogP of 1.39, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-iodo-3a,4,5,6-tetrahydrocyclopenta[d][1,2]oxazole-6a-carboxylic acid is sourced from PubChem (CID 166662639), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).