2-bromo-4-but-2-ynoxy-4-methylcyclohexa-2,5-dien-1-one

C11H11BrO2 — CID 121224182

IUPAC2-bromo-4-but-2-ynoxy-4-methylcyclohexa-2,5-dien-1-one
SMILESCC#CCOC1(C)C=CC(=O)C(Br)=C1
InChIInChI=1S/C11H11BrO2/c1-3-4-7-14-11(2)6-5-10(13)9(12)8-11/h5-6,8H,7H2,1-2H3
InChIKeyLWMUEOKZISGVNX-UHFFFAOYSA-N
MW255.11 g/mol
LogP2.20
Rot. Bonds2

About 2-bromo-4-but-2-ynoxy-4-methylcyclohexa-2,5-dien-1-one

2-bromo-4-but-2-ynoxy-4-methylcyclohexa-2,5-dien-1-one (PubChem CID 121224182) has the molecular formula C11H11BrO2 and a molecular weight of 255.11 g/mol. Its IUPAC name is 2-bromo-4-but-2-ynoxy-4-methylcyclohexa-2,5-dien-1-one.

Molecular Properties

Compound Name2-bromo-4-but-2-ynoxy-4-methylcyclohexa-2,5-dien-1-one
PubChem CID121224182
Molecular FormulaC11H11BrO2
Molecular Weight255.11 g/mol
Exact Mass253.99
IUPAC Name2-bromo-4-but-2-ynoxy-4-methylcyclohexa-2,5-dien-1-one
SMILESCC#CCOC1(C)C=CC(=O)C(Br)=C1
InChIInChI=1S/C11H11BrO2/c1-3-4-7-14-11(2)6-5-10(13)9(12)8-11/h5-6,8H,7H2,1-2H3
InChIKeyLWMUEOKZISGVNX-UHFFFAOYSA-N
XLogP2.20
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500255.11
LogP ≤ 52.20
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'ene_one_hal(17)', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-bromo-4-but-2-ynoxy-4-methylcyclohexa-2,5-dien-1-one?
The IUPAC name of 2-bromo-4-but-2-ynoxy-4-methylcyclohexa-2,5-dien-1-one (CID 121224182) is 2-bromo-4-but-2-ynoxy-4-methylcyclohexa-2,5-dien-1-one.
What is the SMILES notation for 2-bromo-4-but-2-ynoxy-4-methylcyclohexa-2,5-dien-1-one?
The canonical SMILES for 2-bromo-4-but-2-ynoxy-4-methylcyclohexa-2,5-dien-1-one is CC#CCOC1(C)C=CC(=O)C(Br)=C1.
What is the InChIKey of 2-bromo-4-but-2-ynoxy-4-methylcyclohexa-2,5-dien-1-one?
The InChIKey is LWMUEOKZISGVNX-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H11BrO2/c1-3-4-7-14-11(2)6-5-10(13)9(12)8-11/h5-6,8H,7H2,1-2H3.
What are the key properties of 2-bromo-4-but-2-ynoxy-4-methylcyclohexa-2,5-dien-1-one?
2-bromo-4-but-2-ynoxy-4-methylcyclohexa-2,5-dien-1-one has a molecular weight of 255.11 g/mol, XLogP of 2.20, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-bromo-4-but-2-ynoxy-4-methylcyclohexa-2,5-dien-1-one is sourced from PubChem (CID 121224182), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).