2,5-dibromo-3-methoxy-6-methylcyclohexa-2,5-diene-1,4-dione

C8H6Br2O3 — CID 118655471

IUPAC2,5-dibromo-3-methoxy-6-methylcyclohexa-2,5-diene-1,4-dione
SMILESCOC1=C(Br)C(=O)C(C)=C(Br)C1=O
InChIInChI=1S/C8H6Br2O3/c1-3-4(9)7(12)8(13-2)5(10)6(3)11/h1-2H3
InChIKeyVGAIZRGIMGSUNU-UHFFFAOYSA-N
MW309.94 g/mol
LogP2.06
Rot. Bonds1

About 2,5-dibromo-3-methoxy-6-methylcyclohexa-2,5-diene-1,4-dione

2,5-dibromo-3-methoxy-6-methylcyclohexa-2,5-diene-1,4-dione (PubChem CID 118655471) has the molecular formula C8H6Br2O3 and a molecular weight of 309.94 g/mol. Its IUPAC name is 2,5-dibromo-3-methoxy-6-methylcyclohexa-2,5-diene-1,4-dione.

Molecular Properties

Compound Name2,5-dibromo-3-methoxy-6-methylcyclohexa-2,5-diene-1,4-dione
PubChem CID118655471
Molecular FormulaC8H6Br2O3
Molecular Weight309.94 g/mol
Exact Mass307.87
IUPAC Name2,5-dibromo-3-methoxy-6-methylcyclohexa-2,5-diene-1,4-dione
SMILESCOC1=C(Br)C(=O)C(C)=C(Br)C1=O
InChIInChI=1S/C8H6Br2O3/c1-3-4(9)7(12)8(13-2)5(10)6(3)11/h1-2H3
InChIKeyVGAIZRGIMGSUNU-UHFFFAOYSA-N
XLogP2.06
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500309.94
LogP ≤ 52.06
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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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Frequently Asked Questions

What is the IUPAC name of 2,5-dibromo-3-methoxy-6-methylcyclohexa-2,5-diene-1,4-dione?
The IUPAC name of 2,5-dibromo-3-methoxy-6-methylcyclohexa-2,5-diene-1,4-dione (CID 118655471) is 2,5-dibromo-3-methoxy-6-methylcyclohexa-2,5-diene-1,4-dione.
What is the SMILES notation for 2,5-dibromo-3-methoxy-6-methylcyclohexa-2,5-diene-1,4-dione?
The canonical SMILES for 2,5-dibromo-3-methoxy-6-methylcyclohexa-2,5-diene-1,4-dione is COC1=C(Br)C(=O)C(C)=C(Br)C1=O.
What is the InChIKey of 2,5-dibromo-3-methoxy-6-methylcyclohexa-2,5-diene-1,4-dione?
The InChIKey is VGAIZRGIMGSUNU-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H6Br2O3/c1-3-4(9)7(12)8(13-2)5(10)6(3)11/h1-2H3.
What are the key properties of 2,5-dibromo-3-methoxy-6-methylcyclohexa-2,5-diene-1,4-dione?
2,5-dibromo-3-methoxy-6-methylcyclohexa-2,5-diene-1,4-dione has a molecular weight of 309.94 g/mol, XLogP of 2.06, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2,5-dibromo-3-methoxy-6-methylcyclohexa-2,5-diene-1,4-dione is sourced from PubChem (CID 118655471), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).