5-bromo-7-methyl-3a,4-dihydro-3H-2-benzofuran-1-one

C9H9BrO2 — CID 118054247

IUPAC5-bromo-7-methyl-3a,4-dihydro-3H-2-benzofuran-1-one
SMILESCC1=C2C(=O)OCC2CC(Br)=C1
InChIInChI=1S/C9H9BrO2/c1-5-2-7(10)3-6-4-12-9(11)8(5)6/h2,6H,3-4H2,1H3
InChIKeySAZNNMGWTYDAFJ-UHFFFAOYSA-N
MW229.07 g/mol
LogP2.16
Rot. Bonds

About 5-bromo-7-methyl-3a,4-dihydro-3H-2-benzofuran-1-one

5-bromo-7-methyl-3a,4-dihydro-3H-2-benzofuran-1-one (PubChem CID 118054247) has the molecular formula C9H9BrO2 and a molecular weight of 229.07 g/mol. Its IUPAC name is 5-bromo-7-methyl-3a,4-dihydro-3H-2-benzofuran-1-one.

Molecular Properties

Compound Name5-bromo-7-methyl-3a,4-dihydro-3H-2-benzofuran-1-one
PubChem CID118054247
Molecular FormulaC9H9BrO2
Molecular Weight229.07 g/mol
Exact Mass227.98
IUPAC Name5-bromo-7-methyl-3a,4-dihydro-3H-2-benzofuran-1-one
SMILESCC1=C2C(=O)OCC2CC(Br)=C1
InChIInChI=1S/C9H9BrO2/c1-5-2-7(10)3-6-4-12-9(11)8(5)6/h2,6H,3-4H2,1H3
InChIKeySAZNNMGWTYDAFJ-UHFFFAOYSA-N
XLogP2.16
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500229.07
LogP ≤ 52.16
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 5-bromo-7-methyl-3a,4-dihydro-3H-2-benzofuran-1-one?
The IUPAC name of 5-bromo-7-methyl-3a,4-dihydro-3H-2-benzofuran-1-one (CID 118054247) is 5-bromo-7-methyl-3a,4-dihydro-3H-2-benzofuran-1-one.
What is the SMILES notation for 5-bromo-7-methyl-3a,4-dihydro-3H-2-benzofuran-1-one?
The canonical SMILES for 5-bromo-7-methyl-3a,4-dihydro-3H-2-benzofuran-1-one is CC1=C2C(=O)OCC2CC(Br)=C1.
What is the InChIKey of 5-bromo-7-methyl-3a,4-dihydro-3H-2-benzofuran-1-one?
The InChIKey is SAZNNMGWTYDAFJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H9BrO2/c1-5-2-7(10)3-6-4-12-9(11)8(5)6/h2,6H,3-4H2,1H3.
What are the key properties of 5-bromo-7-methyl-3a,4-dihydro-3H-2-benzofuran-1-one?
5-bromo-7-methyl-3a,4-dihydro-3H-2-benzofuran-1-one has a molecular weight of 229.07 g/mol, XLogP of 2.16, 0 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 5-bromo-7-methyl-3a,4-dihydro-3H-2-benzofuran-1-one is sourced from PubChem (CID 118054247), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).