2-bromo-5,6,6-trimethoxycyclohexa-2,4-dien-1-one

C9H11BrO4 — CID 135044424

IUPAC2-bromo-5,6,6-trimethoxycyclohexa-2,4-dien-1-one
SMILESCOC1=CC=C(Br)C(=O)C1(OC)OC
InChIInChI=1S/C9H11BrO4/c1-12-7-5-4-6(10)8(11)9(7,13-2)14-3/h4-5H,1-3H3
InChIKeyCUOSQOFYQJGFRM-UHFFFAOYSA-N
MW263.09 g/mol
LogP1.37
Rot. Bonds3

About 2-bromo-5,6,6-trimethoxycyclohexa-2,4-dien-1-one

2-bromo-5,6,6-trimethoxycyclohexa-2,4-dien-1-one (PubChem CID 135044424) has the molecular formula C9H11BrO4 and a molecular weight of 263.09 g/mol. Its IUPAC name is 2-bromo-5,6,6-trimethoxycyclohexa-2,4-dien-1-one.

Molecular Properties

Compound Name2-bromo-5,6,6-trimethoxycyclohexa-2,4-dien-1-one
PubChem CID135044424
Molecular FormulaC9H11BrO4
Molecular Weight263.09 g/mol
Exact Mass261.98
IUPAC Name2-bromo-5,6,6-trimethoxycyclohexa-2,4-dien-1-one
SMILESCOC1=CC=C(Br)C(=O)C1(OC)OC
InChIInChI=1S/C9H11BrO4/c1-12-7-5-4-6(10)8(11)9(7,13-2)14-3/h4-5H,1-3H3
InChIKeyCUOSQOFYQJGFRM-UHFFFAOYSA-N
XLogP1.37
TPSA44.76 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500263.09
LogP ≤ 51.37
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'ene_one_hal(17)', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-bromo-5,6,6-trimethoxycyclohexa-2,4-dien-1-one?
The IUPAC name of 2-bromo-5,6,6-trimethoxycyclohexa-2,4-dien-1-one (CID 135044424) is 2-bromo-5,6,6-trimethoxycyclohexa-2,4-dien-1-one.
What is the SMILES notation for 2-bromo-5,6,6-trimethoxycyclohexa-2,4-dien-1-one?
The canonical SMILES for 2-bromo-5,6,6-trimethoxycyclohexa-2,4-dien-1-one is COC1=CC=C(Br)C(=O)C1(OC)OC.
What is the InChIKey of 2-bromo-5,6,6-trimethoxycyclohexa-2,4-dien-1-one?
The InChIKey is CUOSQOFYQJGFRM-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H11BrO4/c1-12-7-5-4-6(10)8(11)9(7,13-2)14-3/h4-5H,1-3H3.
What are the key properties of 2-bromo-5,6,6-trimethoxycyclohexa-2,4-dien-1-one?
2-bromo-5,6,6-trimethoxycyclohexa-2,4-dien-1-one has a molecular weight of 263.09 g/mol, XLogP of 1.37, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-bromo-5,6,6-trimethoxycyclohexa-2,4-dien-1-one is sourced from PubChem (CID 135044424), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).