3-bromo-7H-benzo[d][2]benzoxepin-5-one

C14H9BrO2 — CID 148954323

IUPAC3-bromo-7H-benzo[d][2]benzoxepin-5-one
SMILESO=C1OCc2ccccc2-c2ccc(Br)cc21
InChIInChI=1S/C14H9BrO2/c15-10-5-6-12-11-4-2-1-3-9(11)8-17-14(16)13(12)7-10/h1-7H,8H2
InChIKeyPQNYWGAEHYNGAV-UHFFFAOYSA-N
MW289.13 g/mol
LogP3.79
Rot. Bonds

About 3-bromo-7H-benzo[d][2]benzoxepin-5-one

3-bromo-7H-benzo[d][2]benzoxepin-5-one (PubChem CID 148954323) has the molecular formula C14H9BrO2 and a molecular weight of 289.13 g/mol. Its IUPAC name is 3-bromo-7H-benzo[d][2]benzoxepin-5-one.

Molecular Properties

Compound Name3-bromo-7H-benzo[d][2]benzoxepin-5-one
PubChem CID148954323
Molecular FormulaC14H9BrO2
Molecular Weight289.13 g/mol
Exact Mass287.98
IUPAC Name3-bromo-7H-benzo[d][2]benzoxepin-5-one
SMILESO=C1OCc2ccccc2-c2ccc(Br)cc21
InChIInChI=1S/C14H9BrO2/c15-10-5-6-12-11-4-2-1-3-9(11)8-17-14(16)13(12)7-10/h1-7H,8H2
InChIKeyPQNYWGAEHYNGAV-UHFFFAOYSA-N
XLogP3.79
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500289.13
LogP ≤ 53.79
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

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3-methyl-5H-benzo[d][2]benzoxepin-7-one
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2-bromofluoren-9-one;oxolane
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Frequently Asked Questions

What is the IUPAC name of 3-bromo-7H-benzo[d][2]benzoxepin-5-one?
The IUPAC name of 3-bromo-7H-benzo[d][2]benzoxepin-5-one (CID 148954323) is 3-bromo-7H-benzo[d][2]benzoxepin-5-one.
What is the SMILES notation for 3-bromo-7H-benzo[d][2]benzoxepin-5-one?
The canonical SMILES for 3-bromo-7H-benzo[d][2]benzoxepin-5-one is O=C1OCc2ccccc2-c2ccc(Br)cc21.
What is the InChIKey of 3-bromo-7H-benzo[d][2]benzoxepin-5-one?
The InChIKey is PQNYWGAEHYNGAV-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H9BrO2/c15-10-5-6-12-11-4-2-1-3-9(11)8-17-14(16)13(12)7-10/h1-7H,8H2.
What are the key properties of 3-bromo-7H-benzo[d][2]benzoxepin-5-one?
3-bromo-7H-benzo[d][2]benzoxepin-5-one has a molecular weight of 289.13 g/mol, XLogP of 3.79, 0 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-bromo-7H-benzo[d][2]benzoxepin-5-one is sourced from PubChem (CID 148954323), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).