3-benzyl-5-methyl-1,3-benzoxazol-2-one

C15H13NO2 — CID 1087842

IUPAC3-benzyl-5-methyl-1,3-benzoxazol-2-one
SMILESCc1ccc2oc(=O)n(Cc3ccccc3)c2c1
InChIInChI=1S/C15H13NO2/c1-11-7-8-14-13(9-11)16(15(17)18-14)10-12-5-3-2-4-6-12/h2-9H,10H2,1H3
InChIKeyOHZOKKGTLRVETE-UHFFFAOYSA-N
MW239.27 g/mol
LogP2.95
Rot. Bonds2

About 3-benzyl-5-methyl-1,3-benzoxazol-2-one

3-benzyl-5-methyl-1,3-benzoxazol-2-one (PubChem CID 1087842) has the molecular formula C15H13NO2 and a molecular weight of 239.27 g/mol. Its IUPAC name is 3-benzyl-5-methyl-1,3-benzoxazol-2-one.

Molecular Properties

Compound Name3-benzyl-5-methyl-1,3-benzoxazol-2-one
PubChem CID1087842
Molecular FormulaC15H13NO2
Molecular Weight239.27 g/mol
Exact Mass239.09
IUPAC Name3-benzyl-5-methyl-1,3-benzoxazol-2-one
SMILESCc1ccc2oc(=O)n(Cc3ccccc3)c2c1
InChIInChI=1S/C15H13NO2/c1-11-7-8-14-13(9-11)16(15(17)18-14)10-12-5-3-2-4-6-12/h2-9H,10H2,1H3
InChIKeyOHZOKKGTLRVETE-UHFFFAOYSA-N
XLogP2.95
TPSA35.14 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500239.27
LogP ≤ 52.95
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 3-benzyl-5-methyl-1,3-benzoxazol-2-one?
The IUPAC name of 3-benzyl-5-methyl-1,3-benzoxazol-2-one (CID 1087842) is 3-benzyl-5-methyl-1,3-benzoxazol-2-one.
What is the SMILES notation for 3-benzyl-5-methyl-1,3-benzoxazol-2-one?
The canonical SMILES for 3-benzyl-5-methyl-1,3-benzoxazol-2-one is Cc1ccc2oc(=O)n(Cc3ccccc3)c2c1.
What is the InChIKey of 3-benzyl-5-methyl-1,3-benzoxazol-2-one?
The InChIKey is OHZOKKGTLRVETE-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H13NO2/c1-11-7-8-14-13(9-11)16(15(17)18-14)10-12-5-3-2-4-6-12/h2-9H,10H2,1H3.
What are the key properties of 3-benzyl-5-methyl-1,3-benzoxazol-2-one?
3-benzyl-5-methyl-1,3-benzoxazol-2-one has a molecular weight of 239.27 g/mol, XLogP of 2.95, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-benzyl-5-methyl-1,3-benzoxazol-2-one is sourced from PubChem (CID 1087842), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).