4-bromo-2,2,5-trimethyloxolan-3-one

C7H11BrO2 — CID 66823558

IUPAC4-bromo-2,2,5-trimethyloxolan-3-one
SMILESCC1OC(C)(C)C(=O)C1Br
InChIInChI=1S/C7H11BrO2/c1-4-5(8)6(9)7(2,3)10-4/h4-5H,1-3H3
InChIKeyBCABBZIVQLMDTF-UHFFFAOYSA-N
MW207.07 g/mol
LogP1.52
Rot. Bonds

About 4-bromo-2,2,5-trimethyloxolan-3-one

4-bromo-2,2,5-trimethyloxolan-3-one (PubChem CID 66823558) has the molecular formula C7H11BrO2 and a molecular weight of 207.07 g/mol. Its IUPAC name is 4-bromo-2,2,5-trimethyloxolan-3-one.

Molecular Properties

Compound Name4-bromo-2,2,5-trimethyloxolan-3-one
PubChem CID66823558
Molecular FormulaC7H11BrO2
Molecular Weight207.07 g/mol
Exact Mass205.99
IUPAC Name4-bromo-2,2,5-trimethyloxolan-3-one
SMILESCC1OC(C)(C)C(=O)C1Br
InChIInChI=1S/C7H11BrO2/c1-4-5(8)6(9)7(2,3)10-4/h4-5H,1-3H3
InChIKeyBCABBZIVQLMDTF-UHFFFAOYSA-N
XLogP1.52
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500207.07
LogP ≤ 51.52
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-bromo-2,2,5-trimethyloxolan-3-one?
The IUPAC name of 4-bromo-2,2,5-trimethyloxolan-3-one (CID 66823558) is 4-bromo-2,2,5-trimethyloxolan-3-one.
What is the SMILES notation for 4-bromo-2,2,5-trimethyloxolan-3-one?
The canonical SMILES for 4-bromo-2,2,5-trimethyloxolan-3-one is CC1OC(C)(C)C(=O)C1Br.
What is the InChIKey of 4-bromo-2,2,5-trimethyloxolan-3-one?
The InChIKey is BCABBZIVQLMDTF-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H11BrO2/c1-4-5(8)6(9)7(2,3)10-4/h4-5H,1-3H3.
What are the key properties of 4-bromo-2,2,5-trimethyloxolan-3-one?
4-bromo-2,2,5-trimethyloxolan-3-one has a molecular weight of 207.07 g/mol, XLogP of 1.52, 0 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-bromo-2,2,5-trimethyloxolan-3-one is sourced from PubChem (CID 66823558), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).