8-bromo-7-azabicyclo[4.2.0]octa-1(8),2,4,6-tetraene

C7H4BrN — CID 11715290

IUPAC8-bromo-7-azabicyclo[4.2.0]octa-1(8),2,4,6-tetraene
SMILESBrC1=c2ccccc2=N1
InChIInChI=1S/C7H4BrN/c8-7-5-3-1-2-4-6(5)9-7/h1-4H
InChIKeyRBEXGBPJQCDPEO-UHFFFAOYSA-N
MW182.02 g/mol
LogP0.78
Rot. Bonds

About 8-bromo-7-azabicyclo[4.2.0]octa-1(8),2,4,6-tetraene

8-bromo-7-azabicyclo[4.2.0]octa-1(8),2,4,6-tetraene (PubChem CID 11715290) has the molecular formula C7H4BrN and a molecular weight of 182.02 g/mol. Its IUPAC name is 8-bromo-7-azabicyclo[4.2.0]octa-1(8),2,4,6-tetraene.

Molecular Properties

Compound Name8-bromo-7-azabicyclo[4.2.0]octa-1(8),2,4,6-tetraene
PubChem CID11715290
Molecular FormulaC7H4BrN
Molecular Weight182.02 g/mol
Exact Mass180.95
IUPAC Name8-bromo-7-azabicyclo[4.2.0]octa-1(8),2,4,6-tetraene
SMILESBrC1=c2ccccc2=N1
InChIInChI=1S/C7H4BrN/c8-7-5-3-1-2-4-6(5)9-7/h1-4H
InChIKeyRBEXGBPJQCDPEO-UHFFFAOYSA-N
XLogP0.78
TPSA12.36 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds
Heavy Atoms9
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500182.02
LogP ≤ 50.78
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'N-C-halo', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 8-bromo-7-azabicyclo[4.2.0]octa-1(8),2,4,6-tetraene?
The IUPAC name of 8-bromo-7-azabicyclo[4.2.0]octa-1(8),2,4,6-tetraene (CID 11715290) is 8-bromo-7-azabicyclo[4.2.0]octa-1(8),2,4,6-tetraene.
What is the SMILES notation for 8-bromo-7-azabicyclo[4.2.0]octa-1(8),2,4,6-tetraene?
The canonical SMILES for 8-bromo-7-azabicyclo[4.2.0]octa-1(8),2,4,6-tetraene is BrC1=c2ccccc2=N1.
What is the InChIKey of 8-bromo-7-azabicyclo[4.2.0]octa-1(8),2,4,6-tetraene?
The InChIKey is RBEXGBPJQCDPEO-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H4BrN/c8-7-5-3-1-2-4-6(5)9-7/h1-4H.
What are the key properties of 8-bromo-7-azabicyclo[4.2.0]octa-1(8),2,4,6-tetraene?
8-bromo-7-azabicyclo[4.2.0]octa-1(8),2,4,6-tetraene has a molecular weight of 182.02 g/mol, XLogP of 0.78, 0 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 8-bromo-7-azabicyclo[4.2.0]octa-1(8),2,4,6-tetraene is sourced from PubChem (CID 11715290), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).