5-(4,4-dimethyl-5H-1,3-oxazol-2-yl)-3H-2-benzofuran-1-one

C13H13NO3 — CID 11322195

IUPAC5-(4,4-dimethyl-5H-1,3-oxazol-2-yl)-3H-2-benzofuran-1-one
SMILESCC1(C)COC(c2ccc3c(c2)COC3=O)=N1
InChIInChI=1S/C13H13NO3/c1-13(2)7-17-11(14-13)8-3-4-10-9(5-8)6-16-12(10)15/h3-5H,6-7H2,1-2H3
InChIKeyRUMSGGUQDBKXJG-UHFFFAOYSA-N
MW231.25 g/mol
LogP1.91
Rot. Bonds1

About 5-(4,4-dimethyl-5H-1,3-oxazol-2-yl)-3H-2-benzofuran-1-one

5-(4,4-dimethyl-5H-1,3-oxazol-2-yl)-3H-2-benzofuran-1-one (PubChem CID 11322195) has the molecular formula C13H13NO3 and a molecular weight of 231.25 g/mol. Its IUPAC name is 5-(4,4-dimethyl-5H-1,3-oxazol-2-yl)-3H-2-benzofuran-1-one.

Molecular Properties

Compound Name5-(4,4-dimethyl-5H-1,3-oxazol-2-yl)-3H-2-benzofuran-1-one
PubChem CID11322195
Molecular FormulaC13H13NO3
Molecular Weight231.25 g/mol
Exact Mass231.09
IUPAC Name5-(4,4-dimethyl-5H-1,3-oxazol-2-yl)-3H-2-benzofuran-1-one
SMILESCC1(C)COC(c2ccc3c(c2)COC3=O)=N1
InChIInChI=1S/C13H13NO3/c1-13(2)7-17-11(14-13)8-3-4-10-9(5-8)6-16-12(10)15/h3-5H,6-7H2,1-2H3
InChIKeyRUMSGGUQDBKXJG-UHFFFAOYSA-N
XLogP1.91
TPSA47.89 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500231.25
LogP ≤ 51.91
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 5-(4,4-dimethyl-5H-1,3-oxazol-2-yl)-3H-2-benzofuran-1-one?
The IUPAC name of 5-(4,4-dimethyl-5H-1,3-oxazol-2-yl)-3H-2-benzofuran-1-one (CID 11322195) is 5-(4,4-dimethyl-5H-1,3-oxazol-2-yl)-3H-2-benzofuran-1-one.
What is the SMILES notation for 5-(4,4-dimethyl-5H-1,3-oxazol-2-yl)-3H-2-benzofuran-1-one?
The canonical SMILES for 5-(4,4-dimethyl-5H-1,3-oxazol-2-yl)-3H-2-benzofuran-1-one is CC1(C)COC(c2ccc3c(c2)COC3=O)=N1.
What is the InChIKey of 5-(4,4-dimethyl-5H-1,3-oxazol-2-yl)-3H-2-benzofuran-1-one?
The InChIKey is RUMSGGUQDBKXJG-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H13NO3/c1-13(2)7-17-11(14-13)8-3-4-10-9(5-8)6-16-12(10)15/h3-5H,6-7H2,1-2H3.
What are the key properties of 5-(4,4-dimethyl-5H-1,3-oxazol-2-yl)-3H-2-benzofuran-1-one?
5-(4,4-dimethyl-5H-1,3-oxazol-2-yl)-3H-2-benzofuran-1-one has a molecular weight of 231.25 g/mol, XLogP of 1.91, 1 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(4,4-dimethyl-5H-1,3-oxazol-2-yl)-3H-2-benzofuran-1-one is sourced from PubChem (CID 11322195), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).