3-methyl-1-(1,4,5,6-tetrachloro-2-bicyclo[2.2.1]hept-5-enyl)but-2-en-1-one

C12H12Cl4O — CID 23264818

IUPAC3-methyl-1-(1,4,5,6-tetrachloro-2-bicyclo[2.2.1]hept-5-enyl)but-2-en-1-one
SMILESCC(C)=CC(=O)C1CC2(Cl)CC1(Cl)C(Cl)=C2Cl
InChIInChI=1S/C12H12Cl4O/c1-6(2)3-8(17)7-4-11(15)5-12(7,16)10(14)9(11)13/h3,7H,4-5H2,1-2H3
InChIKeySYGPYYGBLRUUCI-UHFFFAOYSA-N
MW314.04 g/mol
LogP4.59
Rot. Bonds2

About 3-methyl-1-(1,4,5,6-tetrachloro-2-bicyclo[2.2.1]hept-5-enyl)but-2-en-1-one

3-methyl-1-(1,4,5,6-tetrachloro-2-bicyclo[2.2.1]hept-5-enyl)but-2-en-1-one (PubChem CID 23264818) has the molecular formula C12H12Cl4O and a molecular weight of 314.04 g/mol. Its IUPAC name is 3-methyl-1-(1,4,5,6-tetrachloro-2-bicyclo[2.2.1]hept-5-enyl)but-2-en-1-one.

Molecular Properties

Compound Name3-methyl-1-(1,4,5,6-tetrachloro-2-bicyclo[2.2.1]hept-5-enyl)but-2-en-1-one
PubChem CID23264818
Molecular FormulaC12H12Cl4O
Molecular Weight314.04 g/mol
Exact Mass311.96
IUPAC Name3-methyl-1-(1,4,5,6-tetrachloro-2-bicyclo[2.2.1]hept-5-enyl)but-2-en-1-one
SMILESCC(C)=CC(=O)C1CC2(Cl)CC1(Cl)C(Cl)=C2Cl
InChIInChI=1S/C12H12Cl4O/c1-6(2)3-8(17)7-4-11(15)5-12(7,16)10(14)9(11)13/h3,7H,4-5H2,1-2H3
InChIKeySYGPYYGBLRUUCI-UHFFFAOYSA-N
XLogP4.59
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500314.04
LogP ≤ 54.59
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-methyl-1-(1,4,5,6-tetrachloro-2-bicyclo[2.2.1]hept-5-enyl)but-2-en-1-one?
The IUPAC name of 3-methyl-1-(1,4,5,6-tetrachloro-2-bicyclo[2.2.1]hept-5-enyl)but-2-en-1-one (CID 23264818) is 3-methyl-1-(1,4,5,6-tetrachloro-2-bicyclo[2.2.1]hept-5-enyl)but-2-en-1-one.
What is the SMILES notation for 3-methyl-1-(1,4,5,6-tetrachloro-2-bicyclo[2.2.1]hept-5-enyl)but-2-en-1-one?
The canonical SMILES for 3-methyl-1-(1,4,5,6-tetrachloro-2-bicyclo[2.2.1]hept-5-enyl)but-2-en-1-one is CC(C)=CC(=O)C1CC2(Cl)CC1(Cl)C(Cl)=C2Cl.
What is the InChIKey of 3-methyl-1-(1,4,5,6-tetrachloro-2-bicyclo[2.2.1]hept-5-enyl)but-2-en-1-one?
The InChIKey is SYGPYYGBLRUUCI-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H12Cl4O/c1-6(2)3-8(17)7-4-11(15)5-12(7,16)10(14)9(11)13/h3,7H,4-5H2,1-2H3.
What are the key properties of 3-methyl-1-(1,4,5,6-tetrachloro-2-bicyclo[2.2.1]hept-5-enyl)but-2-en-1-one?
3-methyl-1-(1,4,5,6-tetrachloro-2-bicyclo[2.2.1]hept-5-enyl)but-2-en-1-one has a molecular weight of 314.04 g/mol, XLogP of 4.59, 2 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methyl-1-(1,4,5,6-tetrachloro-2-bicyclo[2.2.1]hept-5-enyl)but-2-en-1-one is sourced from PubChem (CID 23264818), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).