3-bromo-2-prop-2-enylcyclohex-2-en-1-one

C9H11BrO — CID 11344928

IUPAC3-bromo-2-prop-2-enylcyclohex-2-en-1-one
SMILESC=CCC1=C(Br)CCCC1=O
InChIInChI=1S/C9H11BrO/c1-2-4-7-8(10)5-3-6-9(7)11/h2H,1,3-6H2
InChIKeyOEDYLEMJYOGCNA-UHFFFAOYSA-N
MW215.09 g/mol
LogP2.96
Rot. Bonds2

About 3-bromo-2-prop-2-enylcyclohex-2-en-1-one

3-bromo-2-prop-2-enylcyclohex-2-en-1-one (PubChem CID 11344928) has the molecular formula C9H11BrO and a molecular weight of 215.09 g/mol. Its IUPAC name is 3-bromo-2-prop-2-enylcyclohex-2-en-1-one.

Molecular Properties

Compound Name3-bromo-2-prop-2-enylcyclohex-2-en-1-one
PubChem CID11344928
Molecular FormulaC9H11BrO
Molecular Weight215.09 g/mol
Exact Mass214.00
IUPAC Name3-bromo-2-prop-2-enylcyclohex-2-en-1-one
SMILESC=CCC1=C(Br)CCCC1=O
InChIInChI=1S/C9H11BrO/c1-2-4-7-8(10)5-3-6-9(7)11/h2H,1,3-6H2
InChIKeyOEDYLEMJYOGCNA-UHFFFAOYSA-N
XLogP2.96
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500215.09
LogP ≤ 52.96
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-bromo-2-prop-2-enylcyclohex-2-en-1-one?
The IUPAC name of 3-bromo-2-prop-2-enylcyclohex-2-en-1-one (CID 11344928) is 3-bromo-2-prop-2-enylcyclohex-2-en-1-one.
What is the SMILES notation for 3-bromo-2-prop-2-enylcyclohex-2-en-1-one?
The canonical SMILES for 3-bromo-2-prop-2-enylcyclohex-2-en-1-one is C=CCC1=C(Br)CCCC1=O.
What is the InChIKey of 3-bromo-2-prop-2-enylcyclohex-2-en-1-one?
The InChIKey is OEDYLEMJYOGCNA-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H11BrO/c1-2-4-7-8(10)5-3-6-9(7)11/h2H,1,3-6H2.
What are the key properties of 3-bromo-2-prop-2-enylcyclohex-2-en-1-one?
3-bromo-2-prop-2-enylcyclohex-2-en-1-one has a molecular weight of 215.09 g/mol, XLogP of 2.96, 2 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 3-bromo-2-prop-2-enylcyclohex-2-en-1-one is sourced from PubChem (CID 11344928), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).