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

C12H12O3 — CID 134524104

IUPAC3,4-dimethyl-5-(oxiran-2-yl)-3H-2-benzofuran-1-one
SMILESCc1c(C2CO2)ccc2c1C(C)OC2=O
InChIInChI=1S/C12H12O3/c1-6-8(10-5-14-10)3-4-9-11(6)7(2)15-12(9)13/h3-4,7,10H,5H2,1-2H3
InChIKeyFNHARWZWDKKWFB-UHFFFAOYSA-N
MW204.22 g/mol
LogP2.30
Rot. Bonds1

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

3,4-dimethyl-5-(oxiran-2-yl)-3H-2-benzofuran-1-one (PubChem CID 134524104) has the molecular formula C12H12O3 and a molecular weight of 204.22 g/mol. Its IUPAC name is 3,4-dimethyl-5-(oxiran-2-yl)-3H-2-benzofuran-1-one.

Molecular Properties

Compound Name3,4-dimethyl-5-(oxiran-2-yl)-3H-2-benzofuran-1-one
PubChem CID134524104
Molecular FormulaC12H12O3
Molecular Weight204.22 g/mol
Exact Mass204.08
IUPAC Name3,4-dimethyl-5-(oxiran-2-yl)-3H-2-benzofuran-1-one
SMILESCc1c(C2CO2)ccc2c1C(C)OC2=O
InChIInChI=1S/C12H12O3/c1-6-8(10-5-14-10)3-4-9-11(6)7(2)15-12(9)13/h3-4,7,10H,5H2,1-2H3
InChIKeyFNHARWZWDKKWFB-UHFFFAOYSA-N
XLogP2.30
TPSA38.83 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500204.22
LogP ≤ 52.30
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Three-membered_heterocycle', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3,4-dimethyl-5-(oxiran-2-yl)-3H-2-benzofuran-1-one?
The IUPAC name of 3,4-dimethyl-5-(oxiran-2-yl)-3H-2-benzofuran-1-one (CID 134524104) is 3,4-dimethyl-5-(oxiran-2-yl)-3H-2-benzofuran-1-one.
What is the SMILES notation for 3,4-dimethyl-5-(oxiran-2-yl)-3H-2-benzofuran-1-one?
The canonical SMILES for 3,4-dimethyl-5-(oxiran-2-yl)-3H-2-benzofuran-1-one is Cc1c(C2CO2)ccc2c1C(C)OC2=O.
What is the InChIKey of 3,4-dimethyl-5-(oxiran-2-yl)-3H-2-benzofuran-1-one?
The InChIKey is FNHARWZWDKKWFB-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H12O3/c1-6-8(10-5-14-10)3-4-9-11(6)7(2)15-12(9)13/h3-4,7,10H,5H2,1-2H3.
What are the key properties of 3,4-dimethyl-5-(oxiran-2-yl)-3H-2-benzofuran-1-one?
3,4-dimethyl-5-(oxiran-2-yl)-3H-2-benzofuran-1-one has a molecular weight of 204.22 g/mol, XLogP of 2.30, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3,4-dimethyl-5-(oxiran-2-yl)-3H-2-benzofuran-1-one is sourced from PubChem (CID 134524104), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).