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

C8H7BrO2 — CID 12687331

IUPAC6-bromo-3,4-dimethylcyclohexa-3,5-diene-1,2-dione
SMILESCC1=C(C)C(=O)C(=O)C(Br)=C1
InChIInChI=1S/C8H7BrO2/c1-4-3-6(9)8(11)7(10)5(4)2/h3H,1-2H3
InChIKeyHINUXJXPHDVFOS-UHFFFAOYSA-N
MW215.05 g/mol
LogP1.75
Rot. Bonds

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

6-bromo-3,4-dimethylcyclohexa-3,5-diene-1,2-dione (PubChem CID 12687331) has the molecular formula C8H7BrO2 and a molecular weight of 215.05 g/mol. Its IUPAC name is 6-bromo-3,4-dimethylcyclohexa-3,5-diene-1,2-dione.

Molecular Properties

Compound Name6-bromo-3,4-dimethylcyclohexa-3,5-diene-1,2-dione
PubChem CID12687331
Molecular FormulaC8H7BrO2
Molecular Weight215.05 g/mol
Exact Mass213.96
IUPAC Name6-bromo-3,4-dimethylcyclohexa-3,5-diene-1,2-dione
SMILESCC1=C(C)C(=O)C(=O)C(Br)=C1
InChIInChI=1S/C8H7BrO2/c1-4-3-6(9)8(11)7(10)5(4)2/h3H,1-2H3
InChIKeyHINUXJXPHDVFOS-UHFFFAOYSA-N
XLogP1.75
TPSA34.14 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500215.05
LogP ≤ 51.75
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_one_A(321)', 'substructure': 'N/A'}, {'alert_name': 'ene_one_hal(17)', 'substructure': 'N/A'}, {'alert_name': 'quinone_D(2)', 'substructure': 'N/A'}, {'alert_name': 'chinone_2', 'substructure': 'N/A'}, {'alert_name': 'diketo_group', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 6-bromo-3,4-dimethylcyclohexa-3,5-diene-1,2-dione?
The IUPAC name of 6-bromo-3,4-dimethylcyclohexa-3,5-diene-1,2-dione (CID 12687331) is 6-bromo-3,4-dimethylcyclohexa-3,5-diene-1,2-dione.
What is the SMILES notation for 6-bromo-3,4-dimethylcyclohexa-3,5-diene-1,2-dione?
The canonical SMILES for 6-bromo-3,4-dimethylcyclohexa-3,5-diene-1,2-dione is CC1=C(C)C(=O)C(=O)C(Br)=C1.
What is the InChIKey of 6-bromo-3,4-dimethylcyclohexa-3,5-diene-1,2-dione?
The InChIKey is HINUXJXPHDVFOS-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H7BrO2/c1-4-3-6(9)8(11)7(10)5(4)2/h3H,1-2H3.
What are the key properties of 6-bromo-3,4-dimethylcyclohexa-3,5-diene-1,2-dione?
6-bromo-3,4-dimethylcyclohexa-3,5-diene-1,2-dione has a molecular weight of 215.05 g/mol, XLogP of 1.75, 0 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 6-bromo-3,4-dimethylcyclohexa-3,5-diene-1,2-dione is sourced from PubChem (CID 12687331), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).