3-bromo-4,5-dimethylcyclohex-2-en-1-one

C8H11BrO — CID 86189490

IUPAC3-bromo-4,5-dimethylcyclohex-2-en-1-one
SMILESCC1CC(=O)C=C(Br)C1C
InChIInChI=1S/C8H11BrO/c1-5-3-7(10)4-8(9)6(5)2/h4-6H,3H2,1-2H3
InChIKeyCIFGXLHENOEZRH-UHFFFAOYSA-N
MW203.08 g/mol
LogP2.51
Rot. Bonds

About 3-bromo-4,5-dimethylcyclohex-2-en-1-one

3-bromo-4,5-dimethylcyclohex-2-en-1-one (PubChem CID 86189490) has the molecular formula C8H11BrO and a molecular weight of 203.08 g/mol. Its IUPAC name is 3-bromo-4,5-dimethylcyclohex-2-en-1-one.

Molecular Properties

Compound Name3-bromo-4,5-dimethylcyclohex-2-en-1-one
PubChem CID86189490
Molecular FormulaC8H11BrO
Molecular Weight203.08 g/mol
Exact Mass202.00
IUPAC Name3-bromo-4,5-dimethylcyclohex-2-en-1-one
SMILESCC1CC(=O)C=C(Br)C1C
InChIInChI=1S/C8H11BrO/c1-5-3-7(10)4-8(9)6(5)2/h4-6H,3H2,1-2H3
InChIKeyCIFGXLHENOEZRH-UHFFFAOYSA-N
XLogP2.51
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500203.08
LogP ≤ 52.51
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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Frequently Asked Questions

What is the IUPAC name of 3-bromo-4,5-dimethylcyclohex-2-en-1-one?
The IUPAC name of 3-bromo-4,5-dimethylcyclohex-2-en-1-one (CID 86189490) is 3-bromo-4,5-dimethylcyclohex-2-en-1-one.
What is the SMILES notation for 3-bromo-4,5-dimethylcyclohex-2-en-1-one?
The canonical SMILES for 3-bromo-4,5-dimethylcyclohex-2-en-1-one is CC1CC(=O)C=C(Br)C1C.
What is the InChIKey of 3-bromo-4,5-dimethylcyclohex-2-en-1-one?
The InChIKey is CIFGXLHENOEZRH-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H11BrO/c1-5-3-7(10)4-8(9)6(5)2/h4-6H,3H2,1-2H3.
What are the key properties of 3-bromo-4,5-dimethylcyclohex-2-en-1-one?
3-bromo-4,5-dimethylcyclohex-2-en-1-one has a molecular weight of 203.08 g/mol, XLogP of 2.51, 0 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 3-bromo-4,5-dimethylcyclohex-2-en-1-one is sourced from PubChem (CID 86189490), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).