5-phenyl-3-(1,2,2-trichloroethenyl)-4,5-dihydro-1,2-oxazole

C11H8Cl3NO — CID 134830657

IUPAC5-phenyl-3-(1,2,2-trichloroethenyl)-4,5-dihydro-1,2-oxazole
SMILESClC(Cl)=C(Cl)C1=NOC(c2ccccc2)C1
InChIInChI=1S/C11H8Cl3NO/c12-10(11(13)14)8-6-9(16-15-8)7-4-2-1-3-5-7/h1-5,9H,6H2
InChIKeyJBXHYRVQJBOCMQ-UHFFFAOYSA-N
MW276.55 g/mol
LogP4.39
Rot. Bonds2

About 5-phenyl-3-(1,2,2-trichloroethenyl)-4,5-dihydro-1,2-oxazole

5-phenyl-3-(1,2,2-trichloroethenyl)-4,5-dihydro-1,2-oxazole (PubChem CID 134830657) has the molecular formula C11H8Cl3NO and a molecular weight of 276.55 g/mol. Its IUPAC name is 5-phenyl-3-(1,2,2-trichloroethenyl)-4,5-dihydro-1,2-oxazole.

Molecular Properties

Compound Name5-phenyl-3-(1,2,2-trichloroethenyl)-4,5-dihydro-1,2-oxazole
PubChem CID134830657
Molecular FormulaC11H8Cl3NO
Molecular Weight276.55 g/mol
Exact Mass274.97
IUPAC Name5-phenyl-3-(1,2,2-trichloroethenyl)-4,5-dihydro-1,2-oxazole
SMILESClC(Cl)=C(Cl)C1=NOC(c2ccccc2)C1
InChIInChI=1S/C11H8Cl3NO/c12-10(11(13)14)8-6-9(16-15-8)7-4-2-1-3-5-7/h1-5,9H,6H2
InChIKeyJBXHYRVQJBOCMQ-UHFFFAOYSA-N
XLogP4.39
TPSA21.59 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500276.55
LogP ≤ 54.39
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 5-phenyl-3-(1,2,2-trichloroethenyl)-4,5-dihydro-1,2-oxazole?
The IUPAC name of 5-phenyl-3-(1,2,2-trichloroethenyl)-4,5-dihydro-1,2-oxazole (CID 134830657) is 5-phenyl-3-(1,2,2-trichloroethenyl)-4,5-dihydro-1,2-oxazole.
What is the SMILES notation for 5-phenyl-3-(1,2,2-trichloroethenyl)-4,5-dihydro-1,2-oxazole?
The canonical SMILES for 5-phenyl-3-(1,2,2-trichloroethenyl)-4,5-dihydro-1,2-oxazole is ClC(Cl)=C(Cl)C1=NOC(c2ccccc2)C1.
What is the InChIKey of 5-phenyl-3-(1,2,2-trichloroethenyl)-4,5-dihydro-1,2-oxazole?
The InChIKey is JBXHYRVQJBOCMQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H8Cl3NO/c12-10(11(13)14)8-6-9(16-15-8)7-4-2-1-3-5-7/h1-5,9H,6H2.
What are the key properties of 5-phenyl-3-(1,2,2-trichloroethenyl)-4,5-dihydro-1,2-oxazole?
5-phenyl-3-(1,2,2-trichloroethenyl)-4,5-dihydro-1,2-oxazole has a molecular weight of 276.55 g/mol, XLogP of 4.39, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 5-phenyl-3-(1,2,2-trichloroethenyl)-4,5-dihydro-1,2-oxazole is sourced from PubChem (CID 134830657), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).