4-benzyl-3-methyl-4-(2-methylprop-2-enyl)-1,2-oxazol-5-one

C15H17NO2 — CID 102346983

IUPAC4-benzyl-3-methyl-4-(2-methylprop-2-enyl)-1,2-oxazol-5-one
SMILESC=C(C)CC1(Cc2ccccc2)C(=O)ON=C1C
InChIInChI=1S/C15H17NO2/c1-11(2)9-15(12(3)16-18-14(15)17)10-13-7-5-4-6-8-13/h4-8H,1,9-10H2,2-3H3
InChIKeySCOFHXUPGGVMLV-UHFFFAOYSA-N
MW243.31 g/mol
LogP3.11
Rot. Bonds4

About 4-benzyl-3-methyl-4-(2-methylprop-2-enyl)-1,2-oxazol-5-one

4-benzyl-3-methyl-4-(2-methylprop-2-enyl)-1,2-oxazol-5-one (PubChem CID 102346983) has the molecular formula C15H17NO2 and a molecular weight of 243.31 g/mol. Its IUPAC name is 4-benzyl-3-methyl-4-(2-methylprop-2-enyl)-1,2-oxazol-5-one.

Molecular Properties

Compound Name4-benzyl-3-methyl-4-(2-methylprop-2-enyl)-1,2-oxazol-5-one
PubChem CID102346983
Molecular FormulaC15H17NO2
Molecular Weight243.31 g/mol
Exact Mass243.13
IUPAC Name4-benzyl-3-methyl-4-(2-methylprop-2-enyl)-1,2-oxazol-5-one
SMILESC=C(C)CC1(Cc2ccccc2)C(=O)ON=C1C
InChIInChI=1S/C15H17NO2/c1-11(2)9-15(12(3)16-18-14(15)17)10-13-7-5-4-6-8-13/h4-8H,1,9-10H2,2-3H3
InChIKeySCOFHXUPGGVMLV-UHFFFAOYSA-N
XLogP3.11
TPSA38.66 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500243.31
LogP ≤ 53.11
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'oxime_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-benzyl-3-methyl-4-(2-methylprop-2-enyl)-1,2-oxazol-5-one?
The IUPAC name of 4-benzyl-3-methyl-4-(2-methylprop-2-enyl)-1,2-oxazol-5-one (CID 102346983) is 4-benzyl-3-methyl-4-(2-methylprop-2-enyl)-1,2-oxazol-5-one.
What is the SMILES notation for 4-benzyl-3-methyl-4-(2-methylprop-2-enyl)-1,2-oxazol-5-one?
The canonical SMILES for 4-benzyl-3-methyl-4-(2-methylprop-2-enyl)-1,2-oxazol-5-one is C=C(C)CC1(Cc2ccccc2)C(=O)ON=C1C.
What is the InChIKey of 4-benzyl-3-methyl-4-(2-methylprop-2-enyl)-1,2-oxazol-5-one?
The InChIKey is SCOFHXUPGGVMLV-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H17NO2/c1-11(2)9-15(12(3)16-18-14(15)17)10-13-7-5-4-6-8-13/h4-8H,1,9-10H2,2-3H3.
What are the key properties of 4-benzyl-3-methyl-4-(2-methylprop-2-enyl)-1,2-oxazol-5-one?
4-benzyl-3-methyl-4-(2-methylprop-2-enyl)-1,2-oxazol-5-one has a molecular weight of 243.31 g/mol, XLogP of 3.11, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-benzyl-3-methyl-4-(2-methylprop-2-enyl)-1,2-oxazol-5-one is sourced from PubChem (CID 102346983), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).