2-bromo-3,5-dimethoxy-6-methylcyclohexa-2,5-diene-1,4-dione

C9H9BrO4 — CID 11482387

IUPAC2-bromo-3,5-dimethoxy-6-methylcyclohexa-2,5-diene-1,4-dione
SMILESCOC1=C(C)C(=O)C(Br)=C(OC)C1=O
InChIInChI=1S/C9H9BrO4/c1-4-6(11)5(10)9(14-3)7(12)8(4)13-2/h1-3H3
InChIKeyVIXVABNGNPRFBC-UHFFFAOYSA-N
MW261.07 g/mol
LogP1.31
Rot. Bonds2

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

2-bromo-3,5-dimethoxy-6-methylcyclohexa-2,5-diene-1,4-dione (PubChem CID 11482387) has the molecular formula C9H9BrO4 and a molecular weight of 261.07 g/mol. Its IUPAC name is 2-bromo-3,5-dimethoxy-6-methylcyclohexa-2,5-diene-1,4-dione.

Molecular Properties

Compound Name2-bromo-3,5-dimethoxy-6-methylcyclohexa-2,5-diene-1,4-dione
PubChem CID11482387
Molecular FormulaC9H9BrO4
Molecular Weight261.07 g/mol
Exact Mass259.97
IUPAC Name2-bromo-3,5-dimethoxy-6-methylcyclohexa-2,5-diene-1,4-dione
SMILESCOC1=C(C)C(=O)C(Br)=C(OC)C1=O
InChIInChI=1S/C9H9BrO4/c1-4-6(11)5(10)9(14-3)7(12)8(4)13-2/h1-3H3
InChIKeyVIXVABNGNPRFBC-UHFFFAOYSA-N
XLogP1.31
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500261.07
LogP ≤ 51.31
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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-bromo-3,5-dimethoxy-6-methylcyclohexa-2,5-diene-1,4-dione?
The IUPAC name of 2-bromo-3,5-dimethoxy-6-methylcyclohexa-2,5-diene-1,4-dione (CID 11482387) is 2-bromo-3,5-dimethoxy-6-methylcyclohexa-2,5-diene-1,4-dione.
What is the SMILES notation for 2-bromo-3,5-dimethoxy-6-methylcyclohexa-2,5-diene-1,4-dione?
The canonical SMILES for 2-bromo-3,5-dimethoxy-6-methylcyclohexa-2,5-diene-1,4-dione is COC1=C(C)C(=O)C(Br)=C(OC)C1=O.
What is the InChIKey of 2-bromo-3,5-dimethoxy-6-methylcyclohexa-2,5-diene-1,4-dione?
The InChIKey is VIXVABNGNPRFBC-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H9BrO4/c1-4-6(11)5(10)9(14-3)7(12)8(4)13-2/h1-3H3.
What are the key properties of 2-bromo-3,5-dimethoxy-6-methylcyclohexa-2,5-diene-1,4-dione?
2-bromo-3,5-dimethoxy-6-methylcyclohexa-2,5-diene-1,4-dione has a molecular weight of 261.07 g/mol, XLogP of 1.31, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-bromo-3,5-dimethoxy-6-methylcyclohexa-2,5-diene-1,4-dione is sourced from PubChem (CID 11482387), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).