3,5,6-tribromo-4-methylbenzo[b][1]benzoxepine

C15H9Br3O — CID 70511147

IUPAC3,5,6-tribromo-4-methylbenzo[b][1]benzoxepine
SMILESCc1c(Br)ccc2c1C(Br)=C(Br)c1ccccc1O2
InChIInChI=1S/C15H9Br3O/c1-8-10(16)6-7-12-13(8)15(18)14(17)9-4-2-3-5-11(9)19-12/h2-7H,1H3
InChIKeyXYHCGUGJHZPAHR-UHFFFAOYSA-N
MW444.95 g/mol
LogP6.48
Rot. Bonds

About 3,5,6-tribromo-4-methylbenzo[b][1]benzoxepine

3,5,6-tribromo-4-methylbenzo[b][1]benzoxepine (PubChem CID 70511147) has the molecular formula C15H9Br3O and a molecular weight of 444.95 g/mol. Its IUPAC name is 3,5,6-tribromo-4-methylbenzo[b][1]benzoxepine.

Molecular Properties

Compound Name3,5,6-tribromo-4-methylbenzo[b][1]benzoxepine
PubChem CID70511147
Molecular FormulaC15H9Br3O
Molecular Weight444.95 g/mol
Exact Mass441.82
IUPAC Name3,5,6-tribromo-4-methylbenzo[b][1]benzoxepine
SMILESCc1c(Br)ccc2c1C(Br)=C(Br)c1ccccc1O2
InChIInChI=1S/C15H9Br3O/c1-8-10(16)6-7-12-13(8)15(18)14(17)9-4-2-3-5-11(9)19-12/h2-7H,1H3
InChIKeyXYHCGUGJHZPAHR-UHFFFAOYSA-N
XLogP6.48
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds
Heavy Atoms19
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500444.95
LogP ≤ 56.48
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3,5,6-tribromo-4-methylbenzo[b][1]benzoxepine?
The IUPAC name of 3,5,6-tribromo-4-methylbenzo[b][1]benzoxepine (CID 70511147) is 3,5,6-tribromo-4-methylbenzo[b][1]benzoxepine.
What is the SMILES notation for 3,5,6-tribromo-4-methylbenzo[b][1]benzoxepine?
The canonical SMILES for 3,5,6-tribromo-4-methylbenzo[b][1]benzoxepine is Cc1c(Br)ccc2c1C(Br)=C(Br)c1ccccc1O2.
What is the InChIKey of 3,5,6-tribromo-4-methylbenzo[b][1]benzoxepine?
The InChIKey is XYHCGUGJHZPAHR-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H9Br3O/c1-8-10(16)6-7-12-13(8)15(18)14(17)9-4-2-3-5-11(9)19-12/h2-7H,1H3.
What are the key properties of 3,5,6-tribromo-4-methylbenzo[b][1]benzoxepine?
3,5,6-tribromo-4-methylbenzo[b][1]benzoxepine has a molecular weight of 444.95 g/mol, XLogP of 6.48, 0 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 3,5,6-tribromo-4-methylbenzo[b][1]benzoxepine is sourced from PubChem (CID 70511147), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).