2-(3-bromophenyl)-4,5-dihydro-1,3-oxazole

C9H8BrNO — CID 11160469

IUPAC2-(3-bromophenyl)-4,5-dihydro-1,3-oxazole
SMILESBrc1cccc(C2=NCCO2)c1
InChIInChI=1S/C9H8BrNO/c10-8-3-1-2-7(6-8)9-11-4-5-12-9/h1-3,6H,4-5H2
InChIKeySJJQTHCDSIMQGE-UHFFFAOYSA-N
MW226.07 g/mol
LogP2.23
Rot. Bonds1

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

2-(3-bromophenyl)-4,5-dihydro-1,3-oxazole (PubChem CID 11160469) has the molecular formula C9H8BrNO and a molecular weight of 226.07 g/mol. Its IUPAC name is 2-(3-bromophenyl)-4,5-dihydro-1,3-oxazole.

Molecular Properties

Compound Name2-(3-bromophenyl)-4,5-dihydro-1,3-oxazole
PubChem CID11160469
Molecular FormulaC9H8BrNO
Molecular Weight226.07 g/mol
Exact Mass224.98
IUPAC Name2-(3-bromophenyl)-4,5-dihydro-1,3-oxazole
SMILESBrc1cccc(C2=NCCO2)c1
InChIInChI=1S/C9H8BrNO/c10-8-3-1-2-7(6-8)9-11-4-5-12-9/h1-3,6H,4-5H2
InChIKeySJJQTHCDSIMQGE-UHFFFAOYSA-N
XLogP2.23
TPSA21.59 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500226.07
LogP ≤ 52.23
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 2-(3-bromophenyl)-4,5-dihydro-1,3-oxazole?
The IUPAC name of 2-(3-bromophenyl)-4,5-dihydro-1,3-oxazole (CID 11160469) is 2-(3-bromophenyl)-4,5-dihydro-1,3-oxazole.
What is the SMILES notation for 2-(3-bromophenyl)-4,5-dihydro-1,3-oxazole?
The canonical SMILES for 2-(3-bromophenyl)-4,5-dihydro-1,3-oxazole is Brc1cccc(C2=NCCO2)c1.
What is the InChIKey of 2-(3-bromophenyl)-4,5-dihydro-1,3-oxazole?
The InChIKey is SJJQTHCDSIMQGE-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H8BrNO/c10-8-3-1-2-7(6-8)9-11-4-5-12-9/h1-3,6H,4-5H2.
What are the key properties of 2-(3-bromophenyl)-4,5-dihydro-1,3-oxazole?
2-(3-bromophenyl)-4,5-dihydro-1,3-oxazole has a molecular weight of 226.07 g/mol, XLogP of 2.23, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3-bromophenyl)-4,5-dihydro-1,3-oxazole is sourced from PubChem (CID 11160469), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).