3,6-dimethyl-5-phenyl-1,3-benzoxazol-2-one

C15H13NO2 — CID 123658257

IUPAC3,6-dimethyl-5-phenyl-1,3-benzoxazol-2-one
SMILESCc1cc2oc(=O)n(C)c2cc1-c1ccccc1
InChIInChI=1S/C15H13NO2/c1-10-8-14-13(16(2)15(17)18-14)9-12(10)11-6-4-3-5-7-11/h3-9H,1-2H3
InChIKeyMDLQBOPYNSLFED-UHFFFAOYSA-N
MW239.27 g/mol
LogP3.11
Rot. Bonds1

About 3,6-dimethyl-5-phenyl-1,3-benzoxazol-2-one

3,6-dimethyl-5-phenyl-1,3-benzoxazol-2-one (PubChem CID 123658257) has the molecular formula C15H13NO2 and a molecular weight of 239.27 g/mol. Its IUPAC name is 3,6-dimethyl-5-phenyl-1,3-benzoxazol-2-one.

Molecular Properties

Compound Name3,6-dimethyl-5-phenyl-1,3-benzoxazol-2-one
PubChem CID123658257
Molecular FormulaC15H13NO2
Molecular Weight239.27 g/mol
Exact Mass239.09
IUPAC Name3,6-dimethyl-5-phenyl-1,3-benzoxazol-2-one
SMILESCc1cc2oc(=O)n(C)c2cc1-c1ccccc1
InChIInChI=1S/C15H13NO2/c1-10-8-14-13(16(2)15(17)18-14)9-12(10)11-6-4-3-5-7-11/h3-9H,1-2H3
InChIKeyMDLQBOPYNSLFED-UHFFFAOYSA-N
XLogP3.11
TPSA35.14 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500239.27
LogP ≤ 53.11
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 3,6-dimethyl-5-phenyl-1,3-benzoxazol-2-one?
The IUPAC name of 3,6-dimethyl-5-phenyl-1,3-benzoxazol-2-one (CID 123658257) is 3,6-dimethyl-5-phenyl-1,3-benzoxazol-2-one.
What is the SMILES notation for 3,6-dimethyl-5-phenyl-1,3-benzoxazol-2-one?
The canonical SMILES for 3,6-dimethyl-5-phenyl-1,3-benzoxazol-2-one is Cc1cc2oc(=O)n(C)c2cc1-c1ccccc1.
What is the InChIKey of 3,6-dimethyl-5-phenyl-1,3-benzoxazol-2-one?
The InChIKey is MDLQBOPYNSLFED-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H13NO2/c1-10-8-14-13(16(2)15(17)18-14)9-12(10)11-6-4-3-5-7-11/h3-9H,1-2H3.
What are the key properties of 3,6-dimethyl-5-phenyl-1,3-benzoxazol-2-one?
3,6-dimethyl-5-phenyl-1,3-benzoxazol-2-one has a molecular weight of 239.27 g/mol, XLogP of 3.11, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3,6-dimethyl-5-phenyl-1,3-benzoxazol-2-one is sourced from PubChem (CID 123658257), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).