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

C12H10BrCl — CID 67981012

IUPAC5-bromo-2-chloro-5-phenylcyclohexa-1,3-diene
SMILESClC1=CCC(Br)(c2ccccc2)C=C1
InChIInChI=1S/C12H10BrCl/c13-12(8-6-11(14)7-9-12)10-4-2-1-3-5-10/h1-8H,9H2
InChIKeyAJXZOSYQRPWJOG-UHFFFAOYSA-N
MW269.57 g/mol
LogP4.36
Rot. Bonds1

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

5-bromo-2-chloro-5-phenylcyclohexa-1,3-diene (PubChem CID 67981012) has the molecular formula C12H10BrCl and a molecular weight of 269.57 g/mol. Its IUPAC name is 5-bromo-2-chloro-5-phenylcyclohexa-1,3-diene.

Molecular Properties

Compound Name5-bromo-2-chloro-5-phenylcyclohexa-1,3-diene
PubChem CID67981012
Molecular FormulaC12H10BrCl
Molecular Weight269.57 g/mol
Exact Mass267.97
IUPAC Name5-bromo-2-chloro-5-phenylcyclohexa-1,3-diene
SMILESClC1=CCC(Br)(c2ccccc2)C=C1
InChIInChI=1S/C12H10BrCl/c13-12(8-6-11(14)7-9-12)10-4-2-1-3-5-10/h1-8H,9H2
InChIKeyAJXZOSYQRPWJOG-UHFFFAOYSA-N
XLogP4.36
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds1
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500269.57
LogP ≤ 54.36
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 5-bromo-2-chloro-5-phenylcyclohexa-1,3-diene?
The IUPAC name of 5-bromo-2-chloro-5-phenylcyclohexa-1,3-diene (CID 67981012) is 5-bromo-2-chloro-5-phenylcyclohexa-1,3-diene.
What is the SMILES notation for 5-bromo-2-chloro-5-phenylcyclohexa-1,3-diene?
The canonical SMILES for 5-bromo-2-chloro-5-phenylcyclohexa-1,3-diene is ClC1=CCC(Br)(c2ccccc2)C=C1.
What is the InChIKey of 5-bromo-2-chloro-5-phenylcyclohexa-1,3-diene?
The InChIKey is AJXZOSYQRPWJOG-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H10BrCl/c13-12(8-6-11(14)7-9-12)10-4-2-1-3-5-10/h1-8H,9H2.
What are the key properties of 5-bromo-2-chloro-5-phenylcyclohexa-1,3-diene?
5-bromo-2-chloro-5-phenylcyclohexa-1,3-diene has a molecular weight of 269.57 g/mol, XLogP of 4.36, 1 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 5-bromo-2-chloro-5-phenylcyclohexa-1,3-diene is sourced from PubChem (CID 67981012), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).