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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Related Compounds

2,5-dichloro-5-phenylcyclohexa-1,3-diene;1,1,1-trichloroethane
CID 175064674
2-(1,4-dichlorocyclohexa-2,4-dien-1-yl)-2-[2-(1,4-dichlorocyclohexa-2,4-dien-1-yl)-4,5-diphenylimidazol-2-yl]-4,5-diphenylimidazole
CID 68748825
2,5-dichloro-5-methylcyclohexa-1,3-diene
CID 66643291
3-bromo-3-phenyl-2H-pyridine
CID 18934767
4-phenylcyclohexa-1,5-diene-1,4-diol
CID 22065259
4-chloro-1-methylcyclohexa-2,4-diene-1-carboxylic acid
CID 154273567
2,5-dichloro-5-(chloromethyl)cyclohexa-1,3-diene
CID 154444632
4-chloro-1-phenylcyclohepta-2,4,6-trien-1-amine
CID 163807139
5,5-dibromo-1-(1,4-dibromocyclohexa-2,4-dien-1-yl)-2-phenylcyclohexa-1,3-diene
CID 141488311
2-chloro-5,5-dinitrocyclohexa-1,3-diene
CID 174871216
1,4-dichlorocyclohexa-2,4-diene-1-sulfonyl chloride
CID 88793971
(1S)-1-phenylcyclohexa-2,4-dien-1-amine
CID 97049769

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).