3-bromo-5-(2,4-dichlorophenyl)cyclohex-2-en-1-one

C12H9BrCl2O — CID 13248551

IUPAC3-bromo-5-(2,4-dichlorophenyl)cyclohex-2-en-1-one
SMILESO=C1C=C(Br)CC(c2ccc(Cl)cc2Cl)C1
InChIInChI=1S/C12H9BrCl2O/c13-8-3-7(4-10(16)5-8)11-2-1-9(14)6-12(11)15/h1-2,5-7H,3-4H2
InChIKeyFXLTXPJSOVLVBK-UHFFFAOYSA-N
MW320.01 g/mol
LogP4.72
Rot. Bonds1

About 3-bromo-5-(2,4-dichlorophenyl)cyclohex-2-en-1-one

3-bromo-5-(2,4-dichlorophenyl)cyclohex-2-en-1-one (PubChem CID 13248551) has the molecular formula C12H9BrCl2O and a molecular weight of 320.01 g/mol. Its IUPAC name is 3-bromo-5-(2,4-dichlorophenyl)cyclohex-2-en-1-one.

Molecular Properties

Compound Name3-bromo-5-(2,4-dichlorophenyl)cyclohex-2-en-1-one
PubChem CID13248551
Molecular FormulaC12H9BrCl2O
Molecular Weight320.01 g/mol
Exact Mass317.92
IUPAC Name3-bromo-5-(2,4-dichlorophenyl)cyclohex-2-en-1-one
SMILESO=C1C=C(Br)CC(c2ccc(Cl)cc2Cl)C1
InChIInChI=1S/C12H9BrCl2O/c13-8-3-7(4-10(16)5-8)11-2-1-9(14)6-12(11)15/h1-2,5-7H,3-4H2
InChIKeyFXLTXPJSOVLVBK-UHFFFAOYSA-N
XLogP4.72
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds1
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500320.01
LogP ≤ 54.72
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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Frequently Asked Questions

What is the IUPAC name of 3-bromo-5-(2,4-dichlorophenyl)cyclohex-2-en-1-one?
The IUPAC name of 3-bromo-5-(2,4-dichlorophenyl)cyclohex-2-en-1-one (CID 13248551) is 3-bromo-5-(2,4-dichlorophenyl)cyclohex-2-en-1-one.
What is the SMILES notation for 3-bromo-5-(2,4-dichlorophenyl)cyclohex-2-en-1-one?
The canonical SMILES for 3-bromo-5-(2,4-dichlorophenyl)cyclohex-2-en-1-one is O=C1C=C(Br)CC(c2ccc(Cl)cc2Cl)C1.
What is the InChIKey of 3-bromo-5-(2,4-dichlorophenyl)cyclohex-2-en-1-one?
The InChIKey is FXLTXPJSOVLVBK-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H9BrCl2O/c13-8-3-7(4-10(16)5-8)11-2-1-9(14)6-12(11)15/h1-2,5-7H,3-4H2.
What are the key properties of 3-bromo-5-(2,4-dichlorophenyl)cyclohex-2-en-1-one?
3-bromo-5-(2,4-dichlorophenyl)cyclohex-2-en-1-one has a molecular weight of 320.01 g/mol, XLogP of 4.72, 1 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 3-bromo-5-(2,4-dichlorophenyl)cyclohex-2-en-1-one is sourced from PubChem (CID 13248551), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).