3-bromo-4-methoxy-1,8,8-trimethylbicyclo[3.2.1]oct-3-en-2-one

C12H17BrO2 — CID 2750848

IUPAC3-bromo-4-methoxy-1,8,8-trimethylbicyclo[3.2.1]oct-3-en-2-one
SMILESCOC1=C(Br)C(=O)C2(C)CCC1C2(C)C
InChIInChI=1S/C12H17BrO2/c1-11(2)7-5-6-12(11,3)10(14)8(13)9(7)15-4/h7H,5-6H2,1-4H3
InChIKeyKFKZGCHSBFNDLQ-UHFFFAOYSA-N
MW273.17 g/mol
LogP3.26
Rot. Bonds1

About 3-bromo-4-methoxy-1,8,8-trimethylbicyclo[3.2.1]oct-3-en-2-one

3-bromo-4-methoxy-1,8,8-trimethylbicyclo[3.2.1]oct-3-en-2-one (PubChem CID 2750848) has the molecular formula C12H17BrO2 and a molecular weight of 273.17 g/mol. Its IUPAC name is 3-bromo-4-methoxy-1,8,8-trimethylbicyclo[3.2.1]oct-3-en-2-one.

Molecular Properties

Compound Name3-bromo-4-methoxy-1,8,8-trimethylbicyclo[3.2.1]oct-3-en-2-one
PubChem CID2750848
Molecular FormulaC12H17BrO2
Molecular Weight273.17 g/mol
Exact Mass272.04
IUPAC Name3-bromo-4-methoxy-1,8,8-trimethylbicyclo[3.2.1]oct-3-en-2-one
SMILESCOC1=C(Br)C(=O)C2(C)CCC1C2(C)C
InChIInChI=1S/C12H17BrO2/c1-11(2)7-5-6-12(11,3)10(14)8(13)9(7)15-4/h7H,5-6H2,1-4H3
InChIKeyKFKZGCHSBFNDLQ-UHFFFAOYSA-N
XLogP3.26
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500273.17
LogP ≤ 53.26
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze 3-bromo-4-methoxy-1,8,8-trimethylbicyclo[3.2.1]oct-3-en-2-one with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 3-bromo-4-methoxy-1,8,8-trimethylbicyclo[3.2.1]oct-3-en-2-one?
The IUPAC name of 3-bromo-4-methoxy-1,8,8-trimethylbicyclo[3.2.1]oct-3-en-2-one (CID 2750848) is 3-bromo-4-methoxy-1,8,8-trimethylbicyclo[3.2.1]oct-3-en-2-one.
What is the SMILES notation for 3-bromo-4-methoxy-1,8,8-trimethylbicyclo[3.2.1]oct-3-en-2-one?
The canonical SMILES for 3-bromo-4-methoxy-1,8,8-trimethylbicyclo[3.2.1]oct-3-en-2-one is COC1=C(Br)C(=O)C2(C)CCC1C2(C)C.
What is the InChIKey of 3-bromo-4-methoxy-1,8,8-trimethylbicyclo[3.2.1]oct-3-en-2-one?
The InChIKey is KFKZGCHSBFNDLQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H17BrO2/c1-11(2)7-5-6-12(11,3)10(14)8(13)9(7)15-4/h7H,5-6H2,1-4H3.
What are the key properties of 3-bromo-4-methoxy-1,8,8-trimethylbicyclo[3.2.1]oct-3-en-2-one?
3-bromo-4-methoxy-1,8,8-trimethylbicyclo[3.2.1]oct-3-en-2-one has a molecular weight of 273.17 g/mol, XLogP of 3.26, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-bromo-4-methoxy-1,8,8-trimethylbicyclo[3.2.1]oct-3-en-2-one is sourced from PubChem (CID 2750848), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).