3-bromo-8-methylbenzo[b][1]benzoxepine

C15H11BrO — CID 174356517

IUPAC3-bromo-8-methylbenzo[b][1]benzoxepine
SMILESCc1ccc2c(c1)C=Cc1cc(Br)ccc1O2
InChIInChI=1S/C15H11BrO/c1-10-2-6-14-11(8-10)3-4-12-9-13(16)5-7-15(12)17-14/h2-9H,1H3
InChIKeyUTVMEAGAFBPZCC-UHFFFAOYSA-N
MW287.16 g/mol
LogP5.03
Rot. Bonds

About 3-bromo-8-methylbenzo[b][1]benzoxepine

3-bromo-8-methylbenzo[b][1]benzoxepine (PubChem CID 174356517) has the molecular formula C15H11BrO and a molecular weight of 287.16 g/mol. Its IUPAC name is 3-bromo-8-methylbenzo[b][1]benzoxepine.

Molecular Properties

Compound Name3-bromo-8-methylbenzo[b][1]benzoxepine
PubChem CID174356517
Molecular FormulaC15H11BrO
Molecular Weight287.16 g/mol
Exact Mass286.00
IUPAC Name3-bromo-8-methylbenzo[b][1]benzoxepine
SMILESCc1ccc2c(c1)C=Cc1cc(Br)ccc1O2
InChIInChI=1S/C15H11BrO/c1-10-2-6-14-11(8-10)3-4-12-9-13(16)5-7-15(12)17-14/h2-9H,1H3
InChIKeyUTVMEAGAFBPZCC-UHFFFAOYSA-N
XLogP5.03
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds
Heavy Atoms17
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500287.16
LogP ≤ 55.03
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

CID 138835
CID 138835
CID 65479031
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CID 262267
CID 262267
CID 378886
CID 378886
CID 22601752
CID 22601752
CID 641270
CID 641270
CID 278654
CID 278654
CID 608315
CID 608315
CID 2757035
CID 2757035
CID 10856814
CID 10856814
CID 22273933
CID 22273933
CID 219475
CID 219475

Frequently Asked Questions

What is the IUPAC name of 3-bromo-8-methylbenzo[b][1]benzoxepine?
The IUPAC name of 3-bromo-8-methylbenzo[b][1]benzoxepine (CID 174356517) is 3-bromo-8-methylbenzo[b][1]benzoxepine.
What is the SMILES notation for 3-bromo-8-methylbenzo[b][1]benzoxepine?
The canonical SMILES for 3-bromo-8-methylbenzo[b][1]benzoxepine is Cc1ccc2c(c1)C=Cc1cc(Br)ccc1O2.
What is the InChIKey of 3-bromo-8-methylbenzo[b][1]benzoxepine?
The InChIKey is UTVMEAGAFBPZCC-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H11BrO/c1-10-2-6-14-11(8-10)3-4-12-9-13(16)5-7-15(12)17-14/h2-9H,1H3.
What are the key properties of 3-bromo-8-methylbenzo[b][1]benzoxepine?
3-bromo-8-methylbenzo[b][1]benzoxepine has a molecular weight of 287.16 g/mol, XLogP of 5.03, 0 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 3-bromo-8-methylbenzo[b][1]benzoxepine is sourced from PubChem (CID 174356517), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).