2-chloro-1-[5-(3-iodophenyl)-2,5-dihydro-1,2-oxazol-3-yl]ethanone

C11H9ClINO2 — CID 91402584

IUPAC2-chloro-1-[5-(3-iodophenyl)-2,5-dihydro-1,2-oxazol-3-yl]ethanone
SMILESO=C(CCl)C1=CC(c2cccc(I)c2)ON1
InChIInChI=1S/C11H9ClINO2/c12-6-10(15)9-5-11(16-14-9)7-2-1-3-8(13)4-7/h1-5,11,14H,6H2
InChIKeyDUGHGJADOSBYOX-UHFFFAOYSA-N
MW349.56 g/mol
LogP2.56
Rot. Bonds3

About 2-chloro-1-[5-(3-iodophenyl)-2,5-dihydro-1,2-oxazol-3-yl]ethanone

2-chloro-1-[5-(3-iodophenyl)-2,5-dihydro-1,2-oxazol-3-yl]ethanone (PubChem CID 91402584) has the molecular formula C11H9ClINO2 and a molecular weight of 349.56 g/mol. Its IUPAC name is 2-chloro-1-[5-(3-iodophenyl)-2,5-dihydro-1,2-oxazol-3-yl]ethanone.

Molecular Properties

Compound Name2-chloro-1-[5-(3-iodophenyl)-2,5-dihydro-1,2-oxazol-3-yl]ethanone
PubChem CID91402584
Molecular FormulaC11H9ClINO2
Molecular Weight349.56 g/mol
Exact Mass348.94
IUPAC Name2-chloro-1-[5-(3-iodophenyl)-2,5-dihydro-1,2-oxazol-3-yl]ethanone
SMILESO=C(CCl)C1=CC(c2cccc(I)c2)ON1
InChIInChI=1S/C11H9ClINO2/c12-6-10(15)9-5-11(16-14-9)7-2-1-3-8(13)4-7/h1-5,11,14H,6H2
InChIKeyDUGHGJADOSBYOX-UHFFFAOYSA-N
XLogP2.56
TPSA38.33 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500349.56
LogP ≤ 52.56
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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 2-chloro-1-[5-(3-iodophenyl)-2,5-dihydro-1,2-oxazol-3-yl]ethanone?
The IUPAC name of 2-chloro-1-[5-(3-iodophenyl)-2,5-dihydro-1,2-oxazol-3-yl]ethanone (CID 91402584) is 2-chloro-1-[5-(3-iodophenyl)-2,5-dihydro-1,2-oxazol-3-yl]ethanone.
What is the SMILES notation for 2-chloro-1-[5-(3-iodophenyl)-2,5-dihydro-1,2-oxazol-3-yl]ethanone?
The canonical SMILES for 2-chloro-1-[5-(3-iodophenyl)-2,5-dihydro-1,2-oxazol-3-yl]ethanone is O=C(CCl)C1=CC(c2cccc(I)c2)ON1.
What is the InChIKey of 2-chloro-1-[5-(3-iodophenyl)-2,5-dihydro-1,2-oxazol-3-yl]ethanone?
The InChIKey is DUGHGJADOSBYOX-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H9ClINO2/c12-6-10(15)9-5-11(16-14-9)7-2-1-3-8(13)4-7/h1-5,11,14H,6H2.
What are the key properties of 2-chloro-1-[5-(3-iodophenyl)-2,5-dihydro-1,2-oxazol-3-yl]ethanone?
2-chloro-1-[5-(3-iodophenyl)-2,5-dihydro-1,2-oxazol-3-yl]ethanone has a molecular weight of 349.56 g/mol, XLogP of 2.56, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-1-[5-(3-iodophenyl)-2,5-dihydro-1,2-oxazol-3-yl]ethanone is sourced from PubChem (CID 91402584), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).