2-bromo-1,4,5-trimethyl-8-oxabicyclo[3.2.1]oct-6-en-3-one

C10H13BrO2 — CID 74026457

IUPAC2-bromo-1,4,5-trimethyl-8-oxabicyclo[3.2.1]oct-6-en-3-one
SMILESCC1C(=O)C(Br)C2(C)C=CC1(C)O2
InChIInChI=1S/C10H13BrO2/c1-6-7(12)8(11)10(3)5-4-9(6,2)13-10/h4-6,8H,1-3H3
InChIKeyLIMKXQYPPOCABB-UHFFFAOYSA-N
MW245.12 g/mol
LogP2.07
Rot. Bonds

About 2-bromo-1,4,5-trimethyl-8-oxabicyclo[3.2.1]oct-6-en-3-one

2-bromo-1,4,5-trimethyl-8-oxabicyclo[3.2.1]oct-6-en-3-one (PubChem CID 74026457) has the molecular formula C10H13BrO2 and a molecular weight of 245.12 g/mol. Its IUPAC name is 2-bromo-1,4,5-trimethyl-8-oxabicyclo[3.2.1]oct-6-en-3-one.

Molecular Properties

Compound Name2-bromo-1,4,5-trimethyl-8-oxabicyclo[3.2.1]oct-6-en-3-one
PubChem CID74026457
Molecular FormulaC10H13BrO2
Molecular Weight245.12 g/mol
Exact Mass244.01
IUPAC Name2-bromo-1,4,5-trimethyl-8-oxabicyclo[3.2.1]oct-6-en-3-one
SMILESCC1C(=O)C(Br)C2(C)C=CC1(C)O2
InChIInChI=1S/C10H13BrO2/c1-6-7(12)8(11)10(3)5-4-9(6,2)13-10/h4-6,8H,1-3H3
InChIKeyLIMKXQYPPOCABB-UHFFFAOYSA-N
XLogP2.07
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500245.12
LogP ≤ 52.07
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-bromo-1,4,5-trimethyl-8-oxabicyclo[3.2.1]oct-6-en-3-one?
The IUPAC name of 2-bromo-1,4,5-trimethyl-8-oxabicyclo[3.2.1]oct-6-en-3-one (CID 74026457) is 2-bromo-1,4,5-trimethyl-8-oxabicyclo[3.2.1]oct-6-en-3-one.
What is the SMILES notation for 2-bromo-1,4,5-trimethyl-8-oxabicyclo[3.2.1]oct-6-en-3-one?
The canonical SMILES for 2-bromo-1,4,5-trimethyl-8-oxabicyclo[3.2.1]oct-6-en-3-one is CC1C(=O)C(Br)C2(C)C=CC1(C)O2.
What is the InChIKey of 2-bromo-1,4,5-trimethyl-8-oxabicyclo[3.2.1]oct-6-en-3-one?
The InChIKey is LIMKXQYPPOCABB-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H13BrO2/c1-6-7(12)8(11)10(3)5-4-9(6,2)13-10/h4-6,8H,1-3H3.
What are the key properties of 2-bromo-1,4,5-trimethyl-8-oxabicyclo[3.2.1]oct-6-en-3-one?
2-bromo-1,4,5-trimethyl-8-oxabicyclo[3.2.1]oct-6-en-3-one has a molecular weight of 245.12 g/mol, XLogP of 2.07, 0 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-bromo-1,4,5-trimethyl-8-oxabicyclo[3.2.1]oct-6-en-3-one is sourced from PubChem (CID 74026457), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).