2,4-dibromo-1-(2-bromo-1-chloroethyl)-3,3-dimethylcyclohexene

C10H14Br3Cl — CID 10476601

IUPAC2,4-dibromo-1-(2-bromo-1-chloroethyl)-3,3-dimethylcyclohexene
SMILESCC1(C)C(Br)=C(C(Cl)CBr)CCC1Br
InChIInChI=1S/C10H14Br3Cl/c1-10(2)8(12)4-3-6(9(10)13)7(14)5-11/h7-8H,3-5H2,1-2H3
InChIKeyCYZCHHADPFRZIU-UHFFFAOYSA-N
MW409.39 g/mol
LogP5.22
Rot. Bonds2

About 2,4-dibromo-1-(2-bromo-1-chloroethyl)-3,3-dimethylcyclohexene

2,4-dibromo-1-(2-bromo-1-chloroethyl)-3,3-dimethylcyclohexene (PubChem CID 10476601) has the molecular formula C10H14Br3Cl and a molecular weight of 409.39 g/mol. Its IUPAC name is 2,4-dibromo-1-(2-bromo-1-chloroethyl)-3,3-dimethylcyclohexene.

Molecular Properties

Compound Name2,4-dibromo-1-(2-bromo-1-chloroethyl)-3,3-dimethylcyclohexene
PubChem CID10476601
Molecular FormulaC10H14Br3Cl
Molecular Weight409.39 g/mol
Exact Mass405.83
IUPAC Name2,4-dibromo-1-(2-bromo-1-chloroethyl)-3,3-dimethylcyclohexene
SMILESCC1(C)C(Br)=C(C(Cl)CBr)CCC1Br
InChIInChI=1S/C10H14Br3Cl/c1-10(2)8(12)4-3-6(9(10)13)7(14)5-11/h7-8H,3-5H2,1-2H3
InChIKeyCYZCHHADPFRZIU-UHFFFAOYSA-N
XLogP5.22
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds2
Heavy Atoms14
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500409.39
LogP ≤ 55.22
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2,4-dibromo-1-(2-bromo-1-chloroethyl)-3,3-dimethylcyclohexene?
The IUPAC name of 2,4-dibromo-1-(2-bromo-1-chloroethyl)-3,3-dimethylcyclohexene (CID 10476601) is 2,4-dibromo-1-(2-bromo-1-chloroethyl)-3,3-dimethylcyclohexene.
What is the SMILES notation for 2,4-dibromo-1-(2-bromo-1-chloroethyl)-3,3-dimethylcyclohexene?
The canonical SMILES for 2,4-dibromo-1-(2-bromo-1-chloroethyl)-3,3-dimethylcyclohexene is CC1(C)C(Br)=C(C(Cl)CBr)CCC1Br.
What is the InChIKey of 2,4-dibromo-1-(2-bromo-1-chloroethyl)-3,3-dimethylcyclohexene?
The InChIKey is CYZCHHADPFRZIU-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H14Br3Cl/c1-10(2)8(12)4-3-6(9(10)13)7(14)5-11/h7-8H,3-5H2,1-2H3.
What are the key properties of 2,4-dibromo-1-(2-bromo-1-chloroethyl)-3,3-dimethylcyclohexene?
2,4-dibromo-1-(2-bromo-1-chloroethyl)-3,3-dimethylcyclohexene has a molecular weight of 409.39 g/mol, XLogP of 5.22, 2 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 2,4-dibromo-1-(2-bromo-1-chloroethyl)-3,3-dimethylcyclohexene is sourced from PubChem (CID 10476601), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).