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

C8H7BrO3 — CID 642461

IUPAC3-bromo-2-methoxy-5-methylcyclohexa-2,5-diene-1,4-dione
SMILESCOC1=C(Br)C(=O)C(C)=CC1=O
InChIInChI=1S/C8H7BrO3/c1-4-3-5(10)8(12-2)6(9)7(4)11/h3H,1-2H3
InChIKeyOFVXODICMZPYTP-UHFFFAOYSA-N
MW231.04 g/mol
LogP1.34
Rot. Bonds1

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

3-bromo-2-methoxy-5-methylcyclohexa-2,5-diene-1,4-dione (PubChem CID 642461) has the molecular formula C8H7BrO3 and a molecular weight of 231.04 g/mol. Its IUPAC name is 3-bromo-2-methoxy-5-methylcyclohexa-2,5-diene-1,4-dione.

Molecular Properties

Compound Name3-bromo-2-methoxy-5-methylcyclohexa-2,5-diene-1,4-dione
PubChem CID642461
Molecular FormulaC8H7BrO3
Molecular Weight231.04 g/mol
Exact Mass229.96
IUPAC Name3-bromo-2-methoxy-5-methylcyclohexa-2,5-diene-1,4-dione
SMILESCOC1=C(Br)C(=O)C(C)=CC1=O
InChIInChI=1S/C8H7BrO3/c1-4-3-5(10)8(12-2)6(9)7(4)11/h3H,1-2H3
InChIKeyOFVXODICMZPYTP-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 3-bromo-2-methoxy-5-methylcyclohexa-2,5-diene-1,4-dione?
The IUPAC name of 3-bromo-2-methoxy-5-methylcyclohexa-2,5-diene-1,4-dione (CID 642461) is 3-bromo-2-methoxy-5-methylcyclohexa-2,5-diene-1,4-dione.
What is the SMILES notation for 3-bromo-2-methoxy-5-methylcyclohexa-2,5-diene-1,4-dione?
The canonical SMILES for 3-bromo-2-methoxy-5-methylcyclohexa-2,5-diene-1,4-dione is COC1=C(Br)C(=O)C(C)=CC1=O.
What is the InChIKey of 3-bromo-2-methoxy-5-methylcyclohexa-2,5-diene-1,4-dione?
The InChIKey is OFVXODICMZPYTP-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H7BrO3/c1-4-3-5(10)8(12-2)6(9)7(4)11/h3H,1-2H3.
What are the key properties of 3-bromo-2-methoxy-5-methylcyclohexa-2,5-diene-1,4-dione?
3-bromo-2-methoxy-5-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 3-bromo-2-methoxy-5-methylcyclohexa-2,5-diene-1,4-dione is sourced from PubChem (CID 642461), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).