6-bromo-8-fluoro-9-isocyano-2,5-dihydro-1-benzoxepine

C11H7BrFNO — CID 171417570

IUPAC6-bromo-8-fluoro-9-isocyano-2,5-dihydro-1-benzoxepine
SMILES[C-]#[N+]c1c(F)cc(Br)c2c1OCC=CC2
InChIInChI=1S/C11H7BrFNO/c1-14-10-9(13)6-8(12)7-4-2-3-5-15-11(7)10/h2-3,6H,4-5H2
InChIKeyFBKKOAPXFRTQGX-UHFFFAOYSA-N
MW268.08 g/mol
LogP3.63
Rot. Bonds

About 6-bromo-8-fluoro-9-isocyano-2,5-dihydro-1-benzoxepine

6-bromo-8-fluoro-9-isocyano-2,5-dihydro-1-benzoxepine (PubChem CID 171417570) has the molecular formula C11H7BrFNO and a molecular weight of 268.08 g/mol. Its IUPAC name is 6-bromo-8-fluoro-9-isocyano-2,5-dihydro-1-benzoxepine.

Molecular Properties

Compound Name6-bromo-8-fluoro-9-isocyano-2,5-dihydro-1-benzoxepine
PubChem CID171417570
Molecular FormulaC11H7BrFNO
Molecular Weight268.08 g/mol
Exact Mass266.97
IUPAC Name6-bromo-8-fluoro-9-isocyano-2,5-dihydro-1-benzoxepine
SMILES[C-]#[N+]c1c(F)cc(Br)c2c1OCC=CC2
InChIInChI=1S/C11H7BrFNO/c1-14-10-9(13)6-8(12)7-4-2-3-5-15-11(7)10/h2-3,6H,4-5H2
InChIKeyFBKKOAPXFRTQGX-UHFFFAOYSA-N
XLogP3.63
TPSA13.59 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500268.08
LogP ≤ 53.63
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 6-bromo-8-fluoro-9-isocyano-2,5-dihydro-1-benzoxepine?
The IUPAC name of 6-bromo-8-fluoro-9-isocyano-2,5-dihydro-1-benzoxepine (CID 171417570) is 6-bromo-8-fluoro-9-isocyano-2,5-dihydro-1-benzoxepine.
What is the SMILES notation for 6-bromo-8-fluoro-9-isocyano-2,5-dihydro-1-benzoxepine?
The canonical SMILES for 6-bromo-8-fluoro-9-isocyano-2,5-dihydro-1-benzoxepine is [C-]#[N+]c1c(F)cc(Br)c2c1OCC=CC2.
What is the InChIKey of 6-bromo-8-fluoro-9-isocyano-2,5-dihydro-1-benzoxepine?
The InChIKey is FBKKOAPXFRTQGX-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H7BrFNO/c1-14-10-9(13)6-8(12)7-4-2-3-5-15-11(7)10/h2-3,6H,4-5H2.
What are the key properties of 6-bromo-8-fluoro-9-isocyano-2,5-dihydro-1-benzoxepine?
6-bromo-8-fluoro-9-isocyano-2,5-dihydro-1-benzoxepine has a molecular weight of 268.08 g/mol, XLogP of 3.63, 0 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 6-bromo-8-fluoro-9-isocyano-2,5-dihydro-1-benzoxepine is sourced from PubChem (CID 171417570), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).