1-[2-(4-bromophenyl)ethynyl]-3,3-dideuterio-7-oxabicyclo[4.1.0]heptan-2-one

C14H11BrO2 — CID 102499349

IUPAC1-[2-(4-bromophenyl)ethynyl]-3,3-dideuterio-7-oxabicyclo[4.1.0]heptan-2-one
SMILES[2H]C1([2H])CCC2OC2(C#Cc2ccc(Br)cc2)C1=O
InChIInChI=1S/C14H11BrO2/c15-11-6-4-10(5-7-11)8-9-14-12(16)2-1-3-13(14)17-14/h4-7,13H,1-3H2/i2D2
InChIKeyHBTDKWSJTPPSQO-CBTSVUPCSA-N
MW293.16 g/mol
LogP2.69
Rot. Bonds

About 1-[2-(4-bromophenyl)ethynyl]-3,3-dideuterio-7-oxabicyclo[4.1.0]heptan-2-one

1-[2-(4-bromophenyl)ethynyl]-3,3-dideuterio-7-oxabicyclo[4.1.0]heptan-2-one (PubChem CID 102499349) has the molecular formula C14H11BrO2 and a molecular weight of 293.16 g/mol. Its IUPAC name is 1-[2-(4-bromophenyl)ethynyl]-3,3-dideuterio-7-oxabicyclo[4.1.0]heptan-2-one.

Molecular Properties

Compound Name1-[2-(4-bromophenyl)ethynyl]-3,3-dideuterio-7-oxabicyclo[4.1.0]heptan-2-one
PubChem CID102499349
Molecular FormulaC14H11BrO2
Molecular Weight293.16 g/mol
Exact Mass292.01
IUPAC Name1-[2-(4-bromophenyl)ethynyl]-3,3-dideuterio-7-oxabicyclo[4.1.0]heptan-2-one
SMILES[2H]C1([2H])CCC2OC2(C#Cc2ccc(Br)cc2)C1=O
InChIInChI=1S/C14H11BrO2/c15-11-6-4-10(5-7-11)8-9-14-12(16)2-1-3-13(14)17-14/h4-7,13H,1-3H2/i2D2
InChIKeyHBTDKWSJTPPSQO-CBTSVUPCSA-N
XLogP2.69
TPSA29.60 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500293.16
LogP ≤ 52.69
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Three-membered_heterocycle', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-[2-(4-bromophenyl)ethynyl]-3,3-dideuterio-7-oxabicyclo[4.1.0]heptan-2-one?
The IUPAC name of 1-[2-(4-bromophenyl)ethynyl]-3,3-dideuterio-7-oxabicyclo[4.1.0]heptan-2-one (CID 102499349) is 1-[2-(4-bromophenyl)ethynyl]-3,3-dideuterio-7-oxabicyclo[4.1.0]heptan-2-one.
What is the SMILES notation for 1-[2-(4-bromophenyl)ethynyl]-3,3-dideuterio-7-oxabicyclo[4.1.0]heptan-2-one?
The canonical SMILES for 1-[2-(4-bromophenyl)ethynyl]-3,3-dideuterio-7-oxabicyclo[4.1.0]heptan-2-one is [2H]C1([2H])CCC2OC2(C#Cc2ccc(Br)cc2)C1=O.
What is the InChIKey of 1-[2-(4-bromophenyl)ethynyl]-3,3-dideuterio-7-oxabicyclo[4.1.0]heptan-2-one?
The InChIKey is HBTDKWSJTPPSQO-CBTSVUPCSA-N. The full InChI is InChI=1S/C14H11BrO2/c15-11-6-4-10(5-7-11)8-9-14-12(16)2-1-3-13(14)17-14/h4-7,13H,1-3H2/i2D2.
What are the key properties of 1-[2-(4-bromophenyl)ethynyl]-3,3-dideuterio-7-oxabicyclo[4.1.0]heptan-2-one?
1-[2-(4-bromophenyl)ethynyl]-3,3-dideuterio-7-oxabicyclo[4.1.0]heptan-2-one has a molecular weight of 293.16 g/mol, XLogP of 2.69, 0 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(4-bromophenyl)ethynyl]-3,3-dideuterio-7-oxabicyclo[4.1.0]heptan-2-one is sourced from PubChem (CID 102499349), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).