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

C8H7BrO2 — CID 4106516

IUPAC3-bromo-2,5-dimethylcyclohexa-2,5-diene-1,4-dione
SMILESCC1=CC(=O)C(C)=C(Br)C1=O
InChIInChI=1S/C8H7BrO2/c1-4-3-6(10)5(2)7(9)8(4)11/h3H,1-2H3
InChIKeyVVGUYAUHNXWDRC-UHFFFAOYSA-N
MW215.05 g/mol
LogP1.75
Rot. Bonds

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

3-bromo-2,5-dimethylcyclohexa-2,5-diene-1,4-dione (PubChem CID 4106516) has the molecular formula C8H7BrO2 and a molecular weight of 215.05 g/mol. Its IUPAC name is 3-bromo-2,5-dimethylcyclohexa-2,5-diene-1,4-dione.

Molecular Properties

Compound Name3-bromo-2,5-dimethylcyclohexa-2,5-diene-1,4-dione
PubChem CID4106516
Molecular FormulaC8H7BrO2
Molecular Weight215.05 g/mol
Exact Mass213.96
IUPAC Name3-bromo-2,5-dimethylcyclohexa-2,5-diene-1,4-dione
SMILESCC1=CC(=O)C(C)=C(Br)C1=O
InChIInChI=1S/C8H7BrO2/c1-4-3-6(10)5(2)7(9)8(4)11/h3H,1-2H3
InChIKeyVVGUYAUHNXWDRC-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': '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 3-bromo-2,5-dimethylcyclohexa-2,5-diene-1,4-dione?
The IUPAC name of 3-bromo-2,5-dimethylcyclohexa-2,5-diene-1,4-dione (CID 4106516) is 3-bromo-2,5-dimethylcyclohexa-2,5-diene-1,4-dione.
What is the SMILES notation for 3-bromo-2,5-dimethylcyclohexa-2,5-diene-1,4-dione?
The canonical SMILES for 3-bromo-2,5-dimethylcyclohexa-2,5-diene-1,4-dione is CC1=CC(=O)C(C)=C(Br)C1=O.
What is the InChIKey of 3-bromo-2,5-dimethylcyclohexa-2,5-diene-1,4-dione?
The InChIKey is VVGUYAUHNXWDRC-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H7BrO2/c1-4-3-6(10)5(2)7(9)8(4)11/h3H,1-2H3.
What are the key properties of 3-bromo-2,5-dimethylcyclohexa-2,5-diene-1,4-dione?
3-bromo-2,5-dimethylcyclohexa-2,5-diene-1,4-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 3-bromo-2,5-dimethylcyclohexa-2,5-diene-1,4-dione is sourced from PubChem (CID 4106516), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).