2-bromo-5-chloro-5-methylcyclohexa-1,3-diene

C7H8BrCl — CID 139970109

IUPAC2-bromo-5-chloro-5-methylcyclohexa-1,3-diene
SMILESCC1(Cl)C=CC(Br)=CC1
InChIInChI=1S/C7H8BrCl/c1-7(9)4-2-6(8)3-5-7/h2-4H,5H2,1H3
InChIKeyUEPRAICVMRJFAP-UHFFFAOYSA-N
MW207.50 g/mol
LogP3.22
Rot. Bonds

About 2-bromo-5-chloro-5-methylcyclohexa-1,3-diene

2-bromo-5-chloro-5-methylcyclohexa-1,3-diene (PubChem CID 139970109) has the molecular formula C7H8BrCl and a molecular weight of 207.50 g/mol. Its IUPAC name is 2-bromo-5-chloro-5-methylcyclohexa-1,3-diene.

Molecular Properties

Compound Name2-bromo-5-chloro-5-methylcyclohexa-1,3-diene
PubChem CID139970109
Molecular FormulaC7H8BrCl
Molecular Weight207.50 g/mol
Exact Mass205.95
IUPAC Name2-bromo-5-chloro-5-methylcyclohexa-1,3-diene
SMILESCC1(Cl)C=CC(Br)=CC1
InChIInChI=1S/C7H8BrCl/c1-7(9)4-2-6(8)3-5-7/h2-4H,5H2,1H3
InChIKeyUEPRAICVMRJFAP-UHFFFAOYSA-N
XLogP3.22
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds
Heavy Atoms9
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500207.50
LogP ≤ 53.22
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-bromo-5-chloro-5-methylcyclohexa-1,3-diene?
The IUPAC name of 2-bromo-5-chloro-5-methylcyclohexa-1,3-diene (CID 139970109) is 2-bromo-5-chloro-5-methylcyclohexa-1,3-diene.
What is the SMILES notation for 2-bromo-5-chloro-5-methylcyclohexa-1,3-diene?
The canonical SMILES for 2-bromo-5-chloro-5-methylcyclohexa-1,3-diene is CC1(Cl)C=CC(Br)=CC1.
What is the InChIKey of 2-bromo-5-chloro-5-methylcyclohexa-1,3-diene?
The InChIKey is UEPRAICVMRJFAP-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H8BrCl/c1-7(9)4-2-6(8)3-5-7/h2-4H,5H2,1H3.
What are the key properties of 2-bromo-5-chloro-5-methylcyclohexa-1,3-diene?
2-bromo-5-chloro-5-methylcyclohexa-1,3-diene has a molecular weight of 207.50 g/mol, XLogP of 3.22, 0 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 2-bromo-5-chloro-5-methylcyclohexa-1,3-diene is sourced from PubChem (CID 139970109), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).