3-bromo-4-methoxy-4-[(2-methylpropan-2-yl)oxy]cyclohexa-2,5-dien-1-one

C11H15BrO3 — CID 11514613

IUPAC3-bromo-4-methoxy-4-[(2-methylpropan-2-yl)oxy]cyclohexa-2,5-dien-1-one
SMILESCOC1(OC(C)(C)C)C=CC(=O)C=C1Br
InChIInChI=1S/C11H15BrO3/c1-10(2,3)15-11(14-4)6-5-8(13)7-9(11)12/h5-7H,1-4H3
InChIKeyNLCPXSXAOCWERN-UHFFFAOYSA-N
MW275.14 g/mol
LogP2.56
Rot. Bonds2

About 3-bromo-4-methoxy-4-[(2-methylpropan-2-yl)oxy]cyclohexa-2,5-dien-1-one

3-bromo-4-methoxy-4-[(2-methylpropan-2-yl)oxy]cyclohexa-2,5-dien-1-one (PubChem CID 11514613) has the molecular formula C11H15BrO3 and a molecular weight of 275.14 g/mol. Its IUPAC name is 3-bromo-4-methoxy-4-[(2-methylpropan-2-yl)oxy]cyclohexa-2,5-dien-1-one.

Molecular Properties

Compound Name3-bromo-4-methoxy-4-[(2-methylpropan-2-yl)oxy]cyclohexa-2,5-dien-1-one
PubChem CID11514613
Molecular FormulaC11H15BrO3
Molecular Weight275.14 g/mol
Exact Mass274.02
IUPAC Name3-bromo-4-methoxy-4-[(2-methylpropan-2-yl)oxy]cyclohexa-2,5-dien-1-one
SMILESCOC1(OC(C)(C)C)C=CC(=O)C=C1Br
InChIInChI=1S/C11H15BrO3/c1-10(2,3)15-11(14-4)6-5-8(13)7-9(11)12/h5-7H,1-4H3
InChIKeyNLCPXSXAOCWERN-UHFFFAOYSA-N
XLogP2.56
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500275.14
LogP ≤ 52.56
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-bromo-4-methoxy-4-[(2-methylpropan-2-yl)oxy]cyclohexa-2,5-dien-1-one?
The IUPAC name of 3-bromo-4-methoxy-4-[(2-methylpropan-2-yl)oxy]cyclohexa-2,5-dien-1-one (CID 11514613) is 3-bromo-4-methoxy-4-[(2-methylpropan-2-yl)oxy]cyclohexa-2,5-dien-1-one.
What is the SMILES notation for 3-bromo-4-methoxy-4-[(2-methylpropan-2-yl)oxy]cyclohexa-2,5-dien-1-one?
The canonical SMILES for 3-bromo-4-methoxy-4-[(2-methylpropan-2-yl)oxy]cyclohexa-2,5-dien-1-one is COC1(OC(C)(C)C)C=CC(=O)C=C1Br.
What is the InChIKey of 3-bromo-4-methoxy-4-[(2-methylpropan-2-yl)oxy]cyclohexa-2,5-dien-1-one?
The InChIKey is NLCPXSXAOCWERN-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H15BrO3/c1-10(2,3)15-11(14-4)6-5-8(13)7-9(11)12/h5-7H,1-4H3.
What are the key properties of 3-bromo-4-methoxy-4-[(2-methylpropan-2-yl)oxy]cyclohexa-2,5-dien-1-one?
3-bromo-4-methoxy-4-[(2-methylpropan-2-yl)oxy]cyclohexa-2,5-dien-1-one has a molecular weight of 275.14 g/mol, XLogP of 2.56, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-bromo-4-methoxy-4-[(2-methylpropan-2-yl)oxy]cyclohexa-2,5-dien-1-one is sourced from PubChem (CID 11514613), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).