5-ethyl-2-(3-iodocyclobutyl)-1,3-oxazole

C9H12INO — CID 122592115

IUPAC5-ethyl-2-(3-iodocyclobutyl)-1,3-oxazole
SMILESCCc1cnc(C2CC(I)C2)o1
InChIInChI=1S/C9H12INO/c1-2-8-5-11-9(12-8)6-3-7(10)4-6/h5-7H,2-4H2,1H3
InChIKeyIRSRILPEWQEEJB-UHFFFAOYSA-N
MW277.11 g/mol
LogP2.92
Rot. Bonds2

About 5-ethyl-2-(3-iodocyclobutyl)-1,3-oxazole

5-ethyl-2-(3-iodocyclobutyl)-1,3-oxazole (PubChem CID 122592115) has the molecular formula C9H12INO and a molecular weight of 277.11 g/mol. Its IUPAC name is 5-ethyl-2-(3-iodocyclobutyl)-1,3-oxazole.

Molecular Properties

Compound Name5-ethyl-2-(3-iodocyclobutyl)-1,3-oxazole
PubChem CID122592115
Molecular FormulaC9H12INO
Molecular Weight277.11 g/mol
Exact Mass277.00
IUPAC Name5-ethyl-2-(3-iodocyclobutyl)-1,3-oxazole
SMILESCCc1cnc(C2CC(I)C2)o1
InChIInChI=1S/C9H12INO/c1-2-8-5-11-9(12-8)6-3-7(10)4-6/h5-7H,2-4H2,1H3
InChIKeyIRSRILPEWQEEJB-UHFFFAOYSA-N
XLogP2.92
TPSA26.03 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500277.11
LogP ≤ 52.92
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 5-ethyl-2-(3-iodocyclobutyl)-1,3-oxazole?
The IUPAC name of 5-ethyl-2-(3-iodocyclobutyl)-1,3-oxazole (CID 122592115) is 5-ethyl-2-(3-iodocyclobutyl)-1,3-oxazole.
What is the SMILES notation for 5-ethyl-2-(3-iodocyclobutyl)-1,3-oxazole?
The canonical SMILES for 5-ethyl-2-(3-iodocyclobutyl)-1,3-oxazole is CCc1cnc(C2CC(I)C2)o1.
What is the InChIKey of 5-ethyl-2-(3-iodocyclobutyl)-1,3-oxazole?
The InChIKey is IRSRILPEWQEEJB-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H12INO/c1-2-8-5-11-9(12-8)6-3-7(10)4-6/h5-7H,2-4H2,1H3.
What are the key properties of 5-ethyl-2-(3-iodocyclobutyl)-1,3-oxazole?
5-ethyl-2-(3-iodocyclobutyl)-1,3-oxazole has a molecular weight of 277.11 g/mol, XLogP of 2.92, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 5-ethyl-2-(3-iodocyclobutyl)-1,3-oxazole is sourced from PubChem (CID 122592115), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).