2-[4-(5-oxo-4H-1,3-oxazol-2-yl)phenyl]-4H-1,3-oxazol-5-one

C12H8N2O4 — CID 3726570

IUPAC2-[4-(5-oxo-4H-1,3-oxazol-2-yl)phenyl]-4H-1,3-oxazol-5-one
SMILESO=C1CN=C(c2ccc(C3=NCC(=O)O3)cc2)O1
InChIInChI=1S/C12H8N2O4/c15-9-5-13-11(17-9)7-1-2-8(4-3-7)12-14-6-10(16)18-12/h1-4H,5-6H2
InChIKeyXGFJSJXJDMMICL-UHFFFAOYSA-N
MW244.21 g/mol
LogP0.29
Rot. Bonds2

About 2-[4-(5-oxo-4H-1,3-oxazol-2-yl)phenyl]-4H-1,3-oxazol-5-one

2-[4-(5-oxo-4H-1,3-oxazol-2-yl)phenyl]-4H-1,3-oxazol-5-one (PubChem CID 3726570) has the molecular formula C12H8N2O4 and a molecular weight of 244.21 g/mol. Its IUPAC name is 2-[4-(5-oxo-4H-1,3-oxazol-2-yl)phenyl]-4H-1,3-oxazol-5-one.

Molecular Properties

Compound Name2-[4-(5-oxo-4H-1,3-oxazol-2-yl)phenyl]-4H-1,3-oxazol-5-one
PubChem CID3726570
Molecular FormulaC12H8N2O4
Molecular Weight244.21 g/mol
Exact Mass244.05
IUPAC Name2-[4-(5-oxo-4H-1,3-oxazol-2-yl)phenyl]-4H-1,3-oxazol-5-one
SMILESO=C1CN=C(c2ccc(C3=NCC(=O)O3)cc2)O1
InChIInChI=1S/C12H8N2O4/c15-9-5-13-11(17-9)7-1-2-8(4-3-7)12-14-6-10(16)18-12/h1-4H,5-6H2
InChIKeyXGFJSJXJDMMICL-UHFFFAOYSA-N
XLogP0.29
TPSA77.32 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500244.21
LogP ≤ 50.29
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2-[4-(5-oxo-4H-1,3-oxazol-2-yl)phenyl]-4H-1,3-oxazol-5-one?
The IUPAC name of 2-[4-(5-oxo-4H-1,3-oxazol-2-yl)phenyl]-4H-1,3-oxazol-5-one (CID 3726570) is 2-[4-(5-oxo-4H-1,3-oxazol-2-yl)phenyl]-4H-1,3-oxazol-5-one.
What is the SMILES notation for 2-[4-(5-oxo-4H-1,3-oxazol-2-yl)phenyl]-4H-1,3-oxazol-5-one?
The canonical SMILES for 2-[4-(5-oxo-4H-1,3-oxazol-2-yl)phenyl]-4H-1,3-oxazol-5-one is O=C1CN=C(c2ccc(C3=NCC(=O)O3)cc2)O1.
What is the InChIKey of 2-[4-(5-oxo-4H-1,3-oxazol-2-yl)phenyl]-4H-1,3-oxazol-5-one?
The InChIKey is XGFJSJXJDMMICL-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H8N2O4/c15-9-5-13-11(17-9)7-1-2-8(4-3-7)12-14-6-10(16)18-12/h1-4H,5-6H2.
What are the key properties of 2-[4-(5-oxo-4H-1,3-oxazol-2-yl)phenyl]-4H-1,3-oxazol-5-one?
2-[4-(5-oxo-4H-1,3-oxazol-2-yl)phenyl]-4H-1,3-oxazol-5-one has a molecular weight of 244.21 g/mol, XLogP of 0.29, 2 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-(5-oxo-4H-1,3-oxazol-2-yl)phenyl]-4H-1,3-oxazol-5-one is sourced from PubChem (CID 3726570), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).