5-bromo-2-methoxy-3-methylcyclohexa-2,5-diene-1,4-dione

C8H7BrO3 — CID 11806495

IUPAC5-bromo-2-methoxy-3-methylcyclohexa-2,5-diene-1,4-dione
SMILESCOC1=C(C)C(=O)C(Br)=CC1=O
InChIInChI=1S/C8H7BrO3/c1-4-7(11)5(9)3-6(10)8(4)12-2/h3H,1-2H3
InChIKeyFDFNJXMLPGGDSZ-UHFFFAOYSA-N
MW231.04 g/mol
LogP1.34
Rot. Bonds1

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

5-bromo-2-methoxy-3-methylcyclohexa-2,5-diene-1,4-dione (PubChem CID 11806495) has the molecular formula C8H7BrO3 and a molecular weight of 231.04 g/mol. Its IUPAC name is 5-bromo-2-methoxy-3-methylcyclohexa-2,5-diene-1,4-dione.

Molecular Properties

Compound Name5-bromo-2-methoxy-3-methylcyclohexa-2,5-diene-1,4-dione
PubChem CID11806495
Molecular FormulaC8H7BrO3
Molecular Weight231.04 g/mol
Exact Mass229.96
IUPAC Name5-bromo-2-methoxy-3-methylcyclohexa-2,5-diene-1,4-dione
SMILESCOC1=C(C)C(=O)C(Br)=CC1=O
InChIInChI=1S/C8H7BrO3/c1-4-7(11)5(9)3-6(10)8(4)12-2/h3H,1-2H3
InChIKeyFDFNJXMLPGGDSZ-UHFFFAOYSA-N
XLogP1.34
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500231.04
LogP ≤ 51.34
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 5-bromo-2-methoxy-3-methylcyclohexa-2,5-diene-1,4-dione?
The IUPAC name of 5-bromo-2-methoxy-3-methylcyclohexa-2,5-diene-1,4-dione (CID 11806495) is 5-bromo-2-methoxy-3-methylcyclohexa-2,5-diene-1,4-dione.
What is the SMILES notation for 5-bromo-2-methoxy-3-methylcyclohexa-2,5-diene-1,4-dione?
The canonical SMILES for 5-bromo-2-methoxy-3-methylcyclohexa-2,5-diene-1,4-dione is COC1=C(C)C(=O)C(Br)=CC1=O.
What is the InChIKey of 5-bromo-2-methoxy-3-methylcyclohexa-2,5-diene-1,4-dione?
The InChIKey is FDFNJXMLPGGDSZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H7BrO3/c1-4-7(11)5(9)3-6(10)8(4)12-2/h3H,1-2H3.
What are the key properties of 5-bromo-2-methoxy-3-methylcyclohexa-2,5-diene-1,4-dione?
5-bromo-2-methoxy-3-methylcyclohexa-2,5-diene-1,4-dione has a molecular weight of 231.04 g/mol, XLogP of 1.34, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-bromo-2-methoxy-3-methylcyclohexa-2,5-diene-1,4-dione is sourced from PubChem (CID 11806495), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).