2-bromo-2-(3-bromo-5,7-dihydrobenzo[d][2]benzoxepin-9-yl)acetaldehyde

C16H12Br2O2 — CID 87151367

IUPAC2-bromo-2-(3-bromo-5,7-dihydrobenzo[d][2]benzoxepin-9-yl)acetaldehyde
SMILESO=CC(Br)c1ccc2c(c1)COCc1cc(Br)ccc1-2
InChIInChI=1S/C16H12Br2O2/c17-13-2-4-15-12(6-13)9-20-8-11-5-10(16(18)7-19)1-3-14(11)15/h1-7,16H,8-9H2
InChIKeyRYUYFSRSSHAIQF-UHFFFAOYSA-N
MW396.08 g/mol
LogP4.78
Rot. Bonds2

About 2-bromo-2-(3-bromo-5,7-dihydrobenzo[d][2]benzoxepin-9-yl)acetaldehyde

2-bromo-2-(3-bromo-5,7-dihydrobenzo[d][2]benzoxepin-9-yl)acetaldehyde (PubChem CID 87151367) has the molecular formula C16H12Br2O2 and a molecular weight of 396.08 g/mol. Its IUPAC name is 2-bromo-2-(3-bromo-5,7-dihydrobenzo[d][2]benzoxepin-9-yl)acetaldehyde.

Molecular Properties

Compound Name2-bromo-2-(3-bromo-5,7-dihydrobenzo[d][2]benzoxepin-9-yl)acetaldehyde
PubChem CID87151367
Molecular FormulaC16H12Br2O2
Molecular Weight396.08 g/mol
Exact Mass393.92
IUPAC Name2-bromo-2-(3-bromo-5,7-dihydrobenzo[d][2]benzoxepin-9-yl)acetaldehyde
SMILESO=CC(Br)c1ccc2c(c1)COCc1cc(Br)ccc1-2
InChIInChI=1S/C16H12Br2O2/c17-13-2-4-15-12(6-13)9-20-8-11-5-10(16(18)7-19)1-3-14(11)15/h1-7,16H,8-9H2
InChIKeyRYUYFSRSSHAIQF-UHFFFAOYSA-N
XLogP4.78
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500396.08
LogP ≤ 54.78
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-bromo-2-(3-bromo-5,7-dihydrobenzo[d][2]benzoxepin-9-yl)acetaldehyde?
The IUPAC name of 2-bromo-2-(3-bromo-5,7-dihydrobenzo[d][2]benzoxepin-9-yl)acetaldehyde (CID 87151367) is 2-bromo-2-(3-bromo-5,7-dihydrobenzo[d][2]benzoxepin-9-yl)acetaldehyde.
What is the SMILES notation for 2-bromo-2-(3-bromo-5,7-dihydrobenzo[d][2]benzoxepin-9-yl)acetaldehyde?
The canonical SMILES for 2-bromo-2-(3-bromo-5,7-dihydrobenzo[d][2]benzoxepin-9-yl)acetaldehyde is O=CC(Br)c1ccc2c(c1)COCc1cc(Br)ccc1-2.
What is the InChIKey of 2-bromo-2-(3-bromo-5,7-dihydrobenzo[d][2]benzoxepin-9-yl)acetaldehyde?
The InChIKey is RYUYFSRSSHAIQF-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H12Br2O2/c17-13-2-4-15-12(6-13)9-20-8-11-5-10(16(18)7-19)1-3-14(11)15/h1-7,16H,8-9H2.
What are the key properties of 2-bromo-2-(3-bromo-5,7-dihydrobenzo[d][2]benzoxepin-9-yl)acetaldehyde?
2-bromo-2-(3-bromo-5,7-dihydrobenzo[d][2]benzoxepin-9-yl)acetaldehyde has a molecular weight of 396.08 g/mol, XLogP of 4.78, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-bromo-2-(3-bromo-5,7-dihydrobenzo[d][2]benzoxepin-9-yl)acetaldehyde is sourced from PubChem (CID 87151367), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).