5-(4-bromophenyl)-3H-1,3-oxazol-2-one

C9H6BrNO2 — CID 13149225

IUPAC5-(4-bromophenyl)-3H-1,3-oxazol-2-one
SMILESO=c1[nH]cc(-c2ccc(Br)cc2)o1
InChIInChI=1S/C9H6BrNO2/c10-7-3-1-6(2-4-7)8-5-11-9(12)13-8/h1-5H,(H,11,12)
InChIKeyDPMXLVLIYFTATJ-UHFFFAOYSA-N
MW240.06 g/mol
LogP2.40
Rot. Bonds1

About 5-(4-bromophenyl)-3H-1,3-oxazol-2-one

5-(4-bromophenyl)-3H-1,3-oxazol-2-one (PubChem CID 13149225) has the molecular formula C9H6BrNO2 and a molecular weight of 240.06 g/mol. Its IUPAC name is 5-(4-bromophenyl)-3H-1,3-oxazol-2-one.

Molecular Properties

Compound Name5-(4-bromophenyl)-3H-1,3-oxazol-2-one
PubChem CID13149225
Molecular FormulaC9H6BrNO2
Molecular Weight240.06 g/mol
Exact Mass238.96
IUPAC Name5-(4-bromophenyl)-3H-1,3-oxazol-2-one
SMILESO=c1[nH]cc(-c2ccc(Br)cc2)o1
InChIInChI=1S/C9H6BrNO2/c10-7-3-1-6(2-4-7)8-5-11-9(12)13-8/h1-5H,(H,11,12)
InChIKeyDPMXLVLIYFTATJ-UHFFFAOYSA-N
XLogP2.40
TPSA46.00 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500240.06
LogP ≤ 52.40
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 5-(4-bromophenyl)-3H-1,3-oxazol-2-one?
The IUPAC name of 5-(4-bromophenyl)-3H-1,3-oxazol-2-one (CID 13149225) is 5-(4-bromophenyl)-3H-1,3-oxazol-2-one.
What is the SMILES notation for 5-(4-bromophenyl)-3H-1,3-oxazol-2-one?
The canonical SMILES for 5-(4-bromophenyl)-3H-1,3-oxazol-2-one is O=c1[nH]cc(-c2ccc(Br)cc2)o1.
What is the InChIKey of 5-(4-bromophenyl)-3H-1,3-oxazol-2-one?
The InChIKey is DPMXLVLIYFTATJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H6BrNO2/c10-7-3-1-6(2-4-7)8-5-11-9(12)13-8/h1-5H,(H,11,12).
What are the key properties of 5-(4-bromophenyl)-3H-1,3-oxazol-2-one?
5-(4-bromophenyl)-3H-1,3-oxazol-2-one has a molecular weight of 240.06 g/mol, XLogP of 2.40, 1 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(4-bromophenyl)-3H-1,3-oxazol-2-one is sourced from PubChem (CID 13149225), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).