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

C13H13NO3 — CID 101486539

IUPAC4-(2-methylpropanoyl)-3-phenyl-2H-1,2-oxazol-5-one
SMILESCC(C)C(=O)c1c(-c2ccccc2)[nH]oc1=O
InChIInChI=1S/C13H13NO3/c1-8(2)12(15)10-11(14-17-13(10)16)9-6-4-3-5-7-9/h3-8,14H,1-2H3
InChIKeyQTTLBYRHHODCOR-UHFFFAOYSA-N
MW231.25 g/mol
LogP2.47
Rot. Bonds3

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

4-(2-methylpropanoyl)-3-phenyl-2H-1,2-oxazol-5-one (PubChem CID 101486539) has the molecular formula C13H13NO3 and a molecular weight of 231.25 g/mol. Its IUPAC name is 4-(2-methylpropanoyl)-3-phenyl-2H-1,2-oxazol-5-one.

Molecular Properties

Compound Name4-(2-methylpropanoyl)-3-phenyl-2H-1,2-oxazol-5-one
PubChem CID101486539
Molecular FormulaC13H13NO3
Molecular Weight231.25 g/mol
Exact Mass231.09
IUPAC Name4-(2-methylpropanoyl)-3-phenyl-2H-1,2-oxazol-5-one
SMILESCC(C)C(=O)c1c(-c2ccccc2)[nH]oc1=O
InChIInChI=1S/C13H13NO3/c1-8(2)12(15)10-11(14-17-13(10)16)9-6-4-3-5-7-9/h3-8,14H,1-2H3
InChIKeyQTTLBYRHHODCOR-UHFFFAOYSA-N
XLogP2.47
TPSA63.07 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500231.25
LogP ≤ 52.47
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 4-(2-methylpropanoyl)-3-phenyl-2H-1,2-oxazol-5-one?
The IUPAC name of 4-(2-methylpropanoyl)-3-phenyl-2H-1,2-oxazol-5-one (CID 101486539) is 4-(2-methylpropanoyl)-3-phenyl-2H-1,2-oxazol-5-one.
What is the SMILES notation for 4-(2-methylpropanoyl)-3-phenyl-2H-1,2-oxazol-5-one?
The canonical SMILES for 4-(2-methylpropanoyl)-3-phenyl-2H-1,2-oxazol-5-one is CC(C)C(=O)c1c(-c2ccccc2)[nH]oc1=O.
What is the InChIKey of 4-(2-methylpropanoyl)-3-phenyl-2H-1,2-oxazol-5-one?
The InChIKey is QTTLBYRHHODCOR-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H13NO3/c1-8(2)12(15)10-11(14-17-13(10)16)9-6-4-3-5-7-9/h3-8,14H,1-2H3.
What are the key properties of 4-(2-methylpropanoyl)-3-phenyl-2H-1,2-oxazol-5-one?
4-(2-methylpropanoyl)-3-phenyl-2H-1,2-oxazol-5-one has a molecular weight of 231.25 g/mol, XLogP of 2.47, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(2-methylpropanoyl)-3-phenyl-2H-1,2-oxazol-5-one is sourced from PubChem (CID 101486539), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).