3-(4-bromo-3-methylphenyl)oxolane-2,5-dione

C11H9BrO3 — CID 82487779

IUPAC3-(4-bromo-3-methylphenyl)oxolane-2,5-dione
SMILESCc1cc(C2CC(=O)OC2=O)ccc1Br
InChIInChI=1S/C11H9BrO3/c1-6-4-7(2-3-9(6)12)8-5-10(13)15-11(8)14/h2-4,8H,5H2,1H3
InChIKeyPRMFPCGVBGPGBZ-UHFFFAOYSA-N
MW269.09 g/mol
LogP2.31
Rot. Bonds1

About 3-(4-bromo-3-methylphenyl)oxolane-2,5-dione

3-(4-bromo-3-methylphenyl)oxolane-2,5-dione (PubChem CID 82487779) has the molecular formula C11H9BrO3 and a molecular weight of 269.09 g/mol. Its IUPAC name is 3-(4-bromo-3-methylphenyl)oxolane-2,5-dione.

Molecular Properties

Compound Name3-(4-bromo-3-methylphenyl)oxolane-2,5-dione
PubChem CID82487779
Molecular FormulaC11H9BrO3
Molecular Weight269.09 g/mol
Exact Mass267.97
IUPAC Name3-(4-bromo-3-methylphenyl)oxolane-2,5-dione
SMILESCc1cc(C2CC(=O)OC2=O)ccc1Br
InChIInChI=1S/C11H9BrO3/c1-6-4-7(2-3-9(6)12)8-5-10(13)15-11(8)14/h2-4,8H,5H2,1H3
InChIKeyPRMFPCGVBGPGBZ-UHFFFAOYSA-N
XLogP2.31
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500269.09
LogP ≤ 52.31
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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-(4-bromo-3-methylphenyl)oxolane-2,5-dione?
The IUPAC name of 3-(4-bromo-3-methylphenyl)oxolane-2,5-dione (CID 82487779) is 3-(4-bromo-3-methylphenyl)oxolane-2,5-dione.
What is the SMILES notation for 3-(4-bromo-3-methylphenyl)oxolane-2,5-dione?
The canonical SMILES for 3-(4-bromo-3-methylphenyl)oxolane-2,5-dione is Cc1cc(C2CC(=O)OC2=O)ccc1Br.
What is the InChIKey of 3-(4-bromo-3-methylphenyl)oxolane-2,5-dione?
The InChIKey is PRMFPCGVBGPGBZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H9BrO3/c1-6-4-7(2-3-9(6)12)8-5-10(13)15-11(8)14/h2-4,8H,5H2,1H3.
What are the key properties of 3-(4-bromo-3-methylphenyl)oxolane-2,5-dione?
3-(4-bromo-3-methylphenyl)oxolane-2,5-dione has a molecular weight of 269.09 g/mol, XLogP of 2.31, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-bromo-3-methylphenyl)oxolane-2,5-dione is sourced from PubChem (CID 82487779), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).