ethyl 3-bromo-3-fluoro-4-oxocyclohexa-1,5-diene-1-carboxylate

C9H8BrFO3 — CID 171705463

IUPACethyl 3-bromo-3-fluoro-4-oxocyclohexa-1,5-diene-1-carboxylate
SMILESCCOC(=O)C1=CC(F)(Br)C(=O)C=C1
InChIInChI=1S/C9H8BrFO3/c1-2-14-8(13)6-3-4-7(12)9(10,11)5-6/h3-5H,2H2,1H3
InChIKeyDMSAZFXSSRKZCQ-UHFFFAOYSA-N
MW263.06 g/mol
LogP1.68
Rot. Bonds2

About ethyl 3-bromo-3-fluoro-4-oxocyclohexa-1,5-diene-1-carboxylate

ethyl 3-bromo-3-fluoro-4-oxocyclohexa-1,5-diene-1-carboxylate (PubChem CID 171705463) has the molecular formula C9H8BrFO3 and a molecular weight of 263.06 g/mol. Its IUPAC name is ethyl 3-bromo-3-fluoro-4-oxocyclohexa-1,5-diene-1-carboxylate.

Molecular Properties

Compound Nameethyl 3-bromo-3-fluoro-4-oxocyclohexa-1,5-diene-1-carboxylate
PubChem CID171705463
Molecular FormulaC9H8BrFO3
Molecular Weight263.06 g/mol
Exact Mass261.96
IUPAC Nameethyl 3-bromo-3-fluoro-4-oxocyclohexa-1,5-diene-1-carboxylate
SMILESCCOC(=O)C1=CC(F)(Br)C(=O)C=C1
InChIInChI=1S/C9H8BrFO3/c1-2-14-8(13)6-3-4-7(12)9(10,11)5-6/h3-5H,2H2,1H3
InChIKeyDMSAZFXSSRKZCQ-UHFFFAOYSA-N
XLogP1.68
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500263.06
LogP ≤ 51.68
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of ethyl 3-bromo-3-fluoro-4-oxocyclohexa-1,5-diene-1-carboxylate?
The IUPAC name of ethyl 3-bromo-3-fluoro-4-oxocyclohexa-1,5-diene-1-carboxylate (CID 171705463) is ethyl 3-bromo-3-fluoro-4-oxocyclohexa-1,5-diene-1-carboxylate.
What is the SMILES notation for ethyl 3-bromo-3-fluoro-4-oxocyclohexa-1,5-diene-1-carboxylate?
The canonical SMILES for ethyl 3-bromo-3-fluoro-4-oxocyclohexa-1,5-diene-1-carboxylate is CCOC(=O)C1=CC(F)(Br)C(=O)C=C1.
What is the InChIKey of ethyl 3-bromo-3-fluoro-4-oxocyclohexa-1,5-diene-1-carboxylate?
The InChIKey is DMSAZFXSSRKZCQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H8BrFO3/c1-2-14-8(13)6-3-4-7(12)9(10,11)5-6/h3-5H,2H2,1H3.
What are the key properties of ethyl 3-bromo-3-fluoro-4-oxocyclohexa-1,5-diene-1-carboxylate?
ethyl 3-bromo-3-fluoro-4-oxocyclohexa-1,5-diene-1-carboxylate has a molecular weight of 263.06 g/mol, XLogP of 1.68, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-bromo-3-fluoro-4-oxocyclohexa-1,5-diene-1-carboxylate is sourced from PubChem (CID 171705463), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).