3-bromo-4-methylfuran-2,5-dione;3-methylfuran-2,5-dione

C10H7BrO6 — CID 158694425

IUPAC3-bromo-4-methylfuran-2,5-dione;3-methylfuran-2,5-dione
SMILESCC1=C(Br)C(=O)OC1=O.CC1=CC(=O)OC1=O
InChIInChI=1S/C5H3BrO3.C5H4O3/c1-2-3(6)5(8)9-4(2)7;1-3-2-4(6)8-5(3)7/h1H3;2H,1H3
InChIKeyIGTIATLQSPRHCG-UHFFFAOYSA-N
MW303.06 g/mol
LogP0.75
Rot. Bonds

About 3-bromo-4-methylfuran-2,5-dione;3-methylfuran-2,5-dione

3-bromo-4-methylfuran-2,5-dione;3-methylfuran-2,5-dione (PubChem CID 158694425) has the molecular formula C10H7BrO6 and a molecular weight of 303.06 g/mol. Its IUPAC name is 3-bromo-4-methylfuran-2,5-dione;3-methylfuran-2,5-dione.

Molecular Properties

Compound Name3-bromo-4-methylfuran-2,5-dione;3-methylfuran-2,5-dione
PubChem CID158694425
Molecular FormulaC10H7BrO6
Molecular Weight303.06 g/mol
Exact Mass301.94
IUPAC Name3-bromo-4-methylfuran-2,5-dione;3-methylfuran-2,5-dione
SMILESCC1=C(Br)C(=O)OC1=O.CC1=CC(=O)OC1=O
InChIInChI=1S/C5H3BrO3.C5H4O3/c1-2-3(6)5(8)9-4(2)7;1-3-2-4(6)8-5(3)7/h1H3;2H,1H3
InChIKeyIGTIATLQSPRHCG-UHFFFAOYSA-N
XLogP0.75
TPSA86.74 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500303.06
LogP ≤ 50.75
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-bromo-4-methylfuran-2,5-dione;3-methylfuran-2,5-dione?
The IUPAC name of 3-bromo-4-methylfuran-2,5-dione;3-methylfuran-2,5-dione (CID 158694425) is 3-bromo-4-methylfuran-2,5-dione;3-methylfuran-2,5-dione.
What is the SMILES notation for 3-bromo-4-methylfuran-2,5-dione;3-methylfuran-2,5-dione?
The canonical SMILES for 3-bromo-4-methylfuran-2,5-dione;3-methylfuran-2,5-dione is CC1=C(Br)C(=O)OC1=O.CC1=CC(=O)OC1=O.
What is the InChIKey of 3-bromo-4-methylfuran-2,5-dione;3-methylfuran-2,5-dione?
The InChIKey is IGTIATLQSPRHCG-UHFFFAOYSA-N. The full InChI is InChI=1S/C5H3BrO3.C5H4O3/c1-2-3(6)5(8)9-4(2)7;1-3-2-4(6)8-5(3)7/h1H3;2H,1H3.
What are the key properties of 3-bromo-4-methylfuran-2,5-dione;3-methylfuran-2,5-dione?
3-bromo-4-methylfuran-2,5-dione;3-methylfuran-2,5-dione has a molecular weight of 303.06 g/mol, XLogP of 0.75, 0 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-bromo-4-methylfuran-2,5-dione;3-methylfuran-2,5-dione is sourced from PubChem (CID 158694425), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).