2-bromo-5-chloro-3,6-dimethylcyclohexa-2,5-diene-1,4-dione

C8H6BrClO2 — CID 4106642

IUPAC2-bromo-5-chloro-3,6-dimethylcyclohexa-2,5-diene-1,4-dione
SMILESCC1=C(Cl)C(=O)C(C)=C(Br)C1=O
InChIInChI=1S/C8H6BrClO2/c1-3-5(9)7(11)4(2)6(10)8(3)12/h1-2H3
InChIKeyBZNXZBDGMMFYMR-UHFFFAOYSA-N
MW249.49 g/mol
LogP2.32
Rot. Bonds

About 2-bromo-5-chloro-3,6-dimethylcyclohexa-2,5-diene-1,4-dione

2-bromo-5-chloro-3,6-dimethylcyclohexa-2,5-diene-1,4-dione (PubChem CID 4106642) has the molecular formula C8H6BrClO2 and a molecular weight of 249.49 g/mol. Its IUPAC name is 2-bromo-5-chloro-3,6-dimethylcyclohexa-2,5-diene-1,4-dione.

Molecular Properties

Compound Name2-bromo-5-chloro-3,6-dimethylcyclohexa-2,5-diene-1,4-dione
PubChem CID4106642
Molecular FormulaC8H6BrClO2
Molecular Weight249.49 g/mol
Exact Mass247.92
IUPAC Name2-bromo-5-chloro-3,6-dimethylcyclohexa-2,5-diene-1,4-dione
SMILESCC1=C(Cl)C(=O)C(C)=C(Br)C1=O
InChIInChI=1S/C8H6BrClO2/c1-3-5(9)7(11)4(2)6(10)8(3)12/h1-2H3
InChIKeyBZNXZBDGMMFYMR-UHFFFAOYSA-N
XLogP2.32
TPSA34.14 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500249.49
LogP ≤ 52.32
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quinone_A(370)', 'substructure': 'N/A'}, {'alert_name': 'ene_one_hal(17)', 'substructure': 'N/A'}, {'alert_name': 'chinone_1', 'substructure': 'N/A'}

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Related Compounds

2,6-Dibromo-3-chloro-5-methyl-(1,4)benzoquinone
CID 3405711
2-Bromo-3,5-dichloro-6-methylcyclohexa-2,5-diene-1,4-dione
CID 134894348
2-Bromo-5-chloro-3-ethylcyclohexa-2,5-diene-1,4-dione
CID 134894360
5-Bromo-3-chloro-2-methylcyclohexa-2,5-diene-1,4-dione
CID 19883980
2-Bromo-3,6-dichloro-5-methylcyclohexa-2,5-diene-1,4-dione
CID 19883984
2-Bromo-5,6-dichloro-3-methylcyclohexa-2,5-diene-1,4-dione
CID 147686118
2-Bromo-3-(chloromethyl)-5,6-dimethylcyclohexa-2,5-diene-1,4-dione
CID 11108184
4-Bromo-2,4,6-trichloro-3,5-dimethylcyclohexa-2,5-dien-1-one
CID 131861146

Frequently Asked Questions

What is the IUPAC name of 2-bromo-5-chloro-3,6-dimethylcyclohexa-2,5-diene-1,4-dione?
The IUPAC name of 2-bromo-5-chloro-3,6-dimethylcyclohexa-2,5-diene-1,4-dione (CID 4106642) is 2-bromo-5-chloro-3,6-dimethylcyclohexa-2,5-diene-1,4-dione.
What is the SMILES notation for 2-bromo-5-chloro-3,6-dimethylcyclohexa-2,5-diene-1,4-dione?
The canonical SMILES for 2-bromo-5-chloro-3,6-dimethylcyclohexa-2,5-diene-1,4-dione is CC1=C(Cl)C(=O)C(C)=C(Br)C1=O.
What is the InChIKey of 2-bromo-5-chloro-3,6-dimethylcyclohexa-2,5-diene-1,4-dione?
The InChIKey is BZNXZBDGMMFYMR-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H6BrClO2/c1-3-5(9)7(11)4(2)6(10)8(3)12/h1-2H3.
What are the key properties of 2-bromo-5-chloro-3,6-dimethylcyclohexa-2,5-diene-1,4-dione?
2-bromo-5-chloro-3,6-dimethylcyclohexa-2,5-diene-1,4-dione has a molecular weight of 249.49 g/mol, XLogP of 2.32, 0 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-bromo-5-chloro-3,6-dimethylcyclohexa-2,5-diene-1,4-dione is sourced from PubChem (CID 4106642), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).