6-bromo-2,3-dimethyl-1-benzofuran-4,7-dione

C10H7BrO3 — CID 11107914

IUPAC6-bromo-2,3-dimethyl-1-benzofuran-4,7-dione
SMILESCc1oc2c(c1C)C(=O)C=C(Br)C2=O
InChIInChI=1S/C10H7BrO3/c1-4-5(2)14-10-8(4)7(12)3-6(11)9(10)13/h3H,1-2H3
InChIKeyRXQDTLPEFPUUBY-UHFFFAOYSA-N
MW255.07 g/mol
LogP2.55
Rot. Bonds

About 6-bromo-2,3-dimethyl-1-benzofuran-4,7-dione

6-bromo-2,3-dimethyl-1-benzofuran-4,7-dione (PubChem CID 11107914) has the molecular formula C10H7BrO3 and a molecular weight of 255.07 g/mol. Its IUPAC name is 6-bromo-2,3-dimethyl-1-benzofuran-4,7-dione.

Molecular Properties

Compound Name6-bromo-2,3-dimethyl-1-benzofuran-4,7-dione
PubChem CID11107914
Molecular FormulaC10H7BrO3
Molecular Weight255.07 g/mol
Exact Mass253.96
IUPAC Name6-bromo-2,3-dimethyl-1-benzofuran-4,7-dione
SMILESCc1oc2c(c1C)C(=O)C=C(Br)C2=O
InChIInChI=1S/C10H7BrO3/c1-4-5(2)14-10-8(4)7(12)3-6(11)9(10)13/h3H,1-2H3
InChIKeyRXQDTLPEFPUUBY-UHFFFAOYSA-N
XLogP2.55
TPSA47.28 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500255.07
LogP ≤ 52.55
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quinone_A(370)', 'substructure': 'N/A'}, {'alert_name': 'ene_one_hal(17)', 'substructure': 'N/A'}

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Related Compounds

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CID 638373
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CID 145119336
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CID 10921576
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CID 10419488
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CID 11010540
CID 11010540
CID 11791329
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CID 12078641
CID 12078641

Frequently Asked Questions

What is the IUPAC name of 6-bromo-2,3-dimethyl-1-benzofuran-4,7-dione?
The IUPAC name of 6-bromo-2,3-dimethyl-1-benzofuran-4,7-dione (CID 11107914) is 6-bromo-2,3-dimethyl-1-benzofuran-4,7-dione.
What is the SMILES notation for 6-bromo-2,3-dimethyl-1-benzofuran-4,7-dione?
The canonical SMILES for 6-bromo-2,3-dimethyl-1-benzofuran-4,7-dione is Cc1oc2c(c1C)C(=O)C=C(Br)C2=O.
What is the InChIKey of 6-bromo-2,3-dimethyl-1-benzofuran-4,7-dione?
The InChIKey is RXQDTLPEFPUUBY-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H7BrO3/c1-4-5(2)14-10-8(4)7(12)3-6(11)9(10)13/h3H,1-2H3.
What are the key properties of 6-bromo-2,3-dimethyl-1-benzofuran-4,7-dione?
6-bromo-2,3-dimethyl-1-benzofuran-4,7-dione has a molecular weight of 255.07 g/mol, XLogP of 2.55, 0 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 6-bromo-2,3-dimethyl-1-benzofuran-4,7-dione is sourced from PubChem (CID 11107914), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).