3-bromo-7H-benzo[7]annulene

C11H9Br — CID 123919953

IUPAC3-bromo-7H-benzo[7]annulene
SMILESBrc1ccc2c(c1)C=CCC=C2
InChIInChI=1S/C11H9Br/c12-11-7-6-9-4-2-1-3-5-10(9)8-11/h2-8H,1H2
InChIKeyBWAWJSBQOFCCDK-UHFFFAOYSA-N
MW221.10 g/mol
LogP3.88
Rot. Bonds

About 3-bromo-7H-benzo[7]annulene

3-bromo-7H-benzo[7]annulene (PubChem CID 123919953) has the molecular formula C11H9Br and a molecular weight of 221.10 g/mol. Its IUPAC name is 3-bromo-7H-benzo[7]annulene.

Molecular Properties

Compound Name3-bromo-7H-benzo[7]annulene
PubChem CID123919953
Molecular FormulaC11H9Br
Molecular Weight221.10 g/mol
Exact Mass219.99
IUPAC Name3-bromo-7H-benzo[7]annulene
SMILESBrc1ccc2c(c1)C=CCC=C2
InChIInChI=1S/C11H9Br/c12-11-7-6-9-4-2-1-3-5-10(9)8-11/h2-8H,1H2
InChIKeyBWAWJSBQOFCCDK-UHFFFAOYSA-N
XLogP3.88
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500221.10
LogP ≤ 53.88
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

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Frequently Asked Questions

What is the IUPAC name of 3-bromo-7H-benzo[7]annulene?
The IUPAC name of 3-bromo-7H-benzo[7]annulene (CID 123919953) is 3-bromo-7H-benzo[7]annulene.
What is the SMILES notation for 3-bromo-7H-benzo[7]annulene?
The canonical SMILES for 3-bromo-7H-benzo[7]annulene is Brc1ccc2c(c1)C=CCC=C2.
What is the InChIKey of 3-bromo-7H-benzo[7]annulene?
The InChIKey is BWAWJSBQOFCCDK-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H9Br/c12-11-7-6-9-4-2-1-3-5-10(9)8-11/h2-8H,1H2.
What are the key properties of 3-bromo-7H-benzo[7]annulene?
3-bromo-7H-benzo[7]annulene has a molecular weight of 221.10 g/mol, XLogP of 3.88, 0 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 3-bromo-7H-benzo[7]annulene is sourced from PubChem (CID 123919953), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).