5-bromo-2,2-dimethyl-1-benzofuran-3-one

C10H9BrO2 — CID 14470619

IUPAC5-bromo-2,2-dimethyl-1-benzofuran-3-one
SMILESCC1(C)Oc2ccc(Br)cc2C1=O
InChIInChI=1S/C10H9BrO2/c1-10(2)9(12)7-5-6(11)3-4-8(7)13-10/h3-5H,1-2H3
InChIKeyKXZAVFBRFRKEFL-UHFFFAOYSA-N
MW241.08 g/mol
LogP2.80
Rot. Bonds

About 5-bromo-2,2-dimethyl-1-benzofuran-3-one

5-bromo-2,2-dimethyl-1-benzofuran-3-one (PubChem CID 14470619) has the molecular formula C10H9BrO2 and a molecular weight of 241.08 g/mol. Its IUPAC name is 5-bromo-2,2-dimethyl-1-benzofuran-3-one.

Molecular Properties

Compound Name5-bromo-2,2-dimethyl-1-benzofuran-3-one
PubChem CID14470619
Molecular FormulaC10H9BrO2
Molecular Weight241.08 g/mol
Exact Mass239.98
IUPAC Name5-bromo-2,2-dimethyl-1-benzofuran-3-one
SMILESCC1(C)Oc2ccc(Br)cc2C1=O
InChIInChI=1S/C10H9BrO2/c1-10(2)9(12)7-5-6(11)3-4-8(7)13-10/h3-5H,1-2H3
InChIKeyKXZAVFBRFRKEFL-UHFFFAOYSA-N
XLogP2.80
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500241.08
LogP ≤ 52.80
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 5-bromo-2,2-dimethyl-1-benzofuran-3-one?
The IUPAC name of 5-bromo-2,2-dimethyl-1-benzofuran-3-one (CID 14470619) is 5-bromo-2,2-dimethyl-1-benzofuran-3-one.
What is the SMILES notation for 5-bromo-2,2-dimethyl-1-benzofuran-3-one?
The canonical SMILES for 5-bromo-2,2-dimethyl-1-benzofuran-3-one is CC1(C)Oc2ccc(Br)cc2C1=O.
What is the InChIKey of 5-bromo-2,2-dimethyl-1-benzofuran-3-one?
The InChIKey is KXZAVFBRFRKEFL-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H9BrO2/c1-10(2)9(12)7-5-6(11)3-4-8(7)13-10/h3-5H,1-2H3.
What are the key properties of 5-bromo-2,2-dimethyl-1-benzofuran-3-one?
5-bromo-2,2-dimethyl-1-benzofuran-3-one has a molecular weight of 241.08 g/mol, XLogP of 2.80, 0 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 5-bromo-2,2-dimethyl-1-benzofuran-3-one is sourced from PubChem (CID 14470619), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).