4-bromo-7-methyl-1-benzofuran-3-one

C9H7BrO2 — CID 107285253

IUPAC4-bromo-7-methyl-1-benzofuran-3-one
SMILESCc1ccc(Br)c2c1OCC2=O
InChIInChI=1S/C9H7BrO2/c1-5-2-3-6(10)8-7(11)4-12-9(5)8/h2-3H,4H2,1H3
InChIKeyKVIMSTNNTQHAEH-UHFFFAOYSA-N
MW227.06 g/mol
LogP2.33
Rot. Bonds

About 4-bromo-7-methyl-1-benzofuran-3-one

4-bromo-7-methyl-1-benzofuran-3-one (PubChem CID 107285253) has the molecular formula C9H7BrO2 and a molecular weight of 227.06 g/mol. Its IUPAC name is 4-bromo-7-methyl-1-benzofuran-3-one.

Molecular Properties

Compound Name4-bromo-7-methyl-1-benzofuran-3-one
PubChem CID107285253
Molecular FormulaC9H7BrO2
Molecular Weight227.06 g/mol
Exact Mass225.96
IUPAC Name4-bromo-7-methyl-1-benzofuran-3-one
SMILESCc1ccc(Br)c2c1OCC2=O
InChIInChI=1S/C9H7BrO2/c1-5-2-3-6(10)8-7(11)4-12-9(5)8/h2-3H,4H2,1H3
InChIKeyKVIMSTNNTQHAEH-UHFFFAOYSA-N
XLogP2.33
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500227.06
LogP ≤ 52.33
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

5-bromo-8-methyl-2,3-dihydrochromen-4-one
CID 103693810
6,9-dimethyl-1,5-benzodioxepin-3-one
CID 16757234
1,5-dibromo-4,8-dimethylanthracene-9,10-dione
CID 158328255
5-bromo-4-chloro-1-benzofuran-3-one
CID 131314374
5-fluoro-8-methyl-2,3-dihydrochromen-4-one
CID 55273706
12-methyl-2-oxatricyclo[7.3.1.05,13]trideca-1(12),5,7,9(13),10-pentaen-4-one
CID 86088962
4,6-dihydroxy-7-methyl-1-benzofuran-3-one
CID 14282792
5-chloro-7-methyl-1-benzofuran-3-one
CID 43511761
5-hydroxy-4-methylbenzo[g][1]benzofuran-3-one
CID 162821119
2,2-ditert-butyl-5,8-dimethyl-1,3,2-benzodioxasilin-4-one
CID 528205
(4S)-5-bromo-8-methyl-3,4-dihydro-2H-chromen-4-ol
CID 107287207
4,6-dimethyl-1-benzofuran-3-one
CID 595599

Frequently Asked Questions

What is the IUPAC name of 4-bromo-7-methyl-1-benzofuran-3-one?
The IUPAC name of 4-bromo-7-methyl-1-benzofuran-3-one (CID 107285253) is 4-bromo-7-methyl-1-benzofuran-3-one.
What is the SMILES notation for 4-bromo-7-methyl-1-benzofuran-3-one?
The canonical SMILES for 4-bromo-7-methyl-1-benzofuran-3-one is Cc1ccc(Br)c2c1OCC2=O.
What is the InChIKey of 4-bromo-7-methyl-1-benzofuran-3-one?
The InChIKey is KVIMSTNNTQHAEH-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H7BrO2/c1-5-2-3-6(10)8-7(11)4-12-9(5)8/h2-3H,4H2,1H3.
What are the key properties of 4-bromo-7-methyl-1-benzofuran-3-one?
4-bromo-7-methyl-1-benzofuran-3-one has a molecular weight of 227.06 g/mol, XLogP of 2.33, 0 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-bromo-7-methyl-1-benzofuran-3-one is sourced from PubChem (CID 107285253), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).