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

C7H4ClN — CID 11679827

IUPAC8-chloro-7-azabicyclo[4.2.0]octa-1(8),2,4,6-tetraene
SMILESClC1=c2ccccc2=N1
InChIInChI=1S/C7H4ClN/c8-7-5-3-1-2-4-6(5)9-7/h1-4H
InChIKeyPEXOHFSWWQPREA-UHFFFAOYSA-N
MW137.57 g/mol
LogP0.62
Rot. Bonds

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

8-chloro-7-azabicyclo[4.2.0]octa-1(8),2,4,6-tetraene (PubChem CID 11679827) has the molecular formula C7H4ClN and a molecular weight of 137.57 g/mol. Its IUPAC name is 8-chloro-7-azabicyclo[4.2.0]octa-1(8),2,4,6-tetraene.

Molecular Properties

Compound Name8-chloro-7-azabicyclo[4.2.0]octa-1(8),2,4,6-tetraene
PubChem CID11679827
Molecular FormulaC7H4ClN
Molecular Weight137.57 g/mol
Exact Mass137.00
IUPAC Name8-chloro-7-azabicyclo[4.2.0]octa-1(8),2,4,6-tetraene
SMILESClC1=c2ccccc2=N1
InChIInChI=1S/C7H4ClN/c8-7-5-3-1-2-4-6(5)9-7/h1-4H
InChIKeyPEXOHFSWWQPREA-UHFFFAOYSA-N
XLogP0.62
TPSA12.36 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds
Heavy Atoms9
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500137.57
LogP ≤ 50.62
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

Analyze 8-chloro-7-azabicyclo[4.2.0]octa-1(8),2,4,6-tetraene with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 8-chloro-7-azabicyclo[4.2.0]octa-1(8),2,4,6-tetraene?
The IUPAC name of 8-chloro-7-azabicyclo[4.2.0]octa-1(8),2,4,6-tetraene (CID 11679827) is 8-chloro-7-azabicyclo[4.2.0]octa-1(8),2,4,6-tetraene.
What is the SMILES notation for 8-chloro-7-azabicyclo[4.2.0]octa-1(8),2,4,6-tetraene?
The canonical SMILES for 8-chloro-7-azabicyclo[4.2.0]octa-1(8),2,4,6-tetraene is ClC1=c2ccccc2=N1.
What is the InChIKey of 8-chloro-7-azabicyclo[4.2.0]octa-1(8),2,4,6-tetraene?
The InChIKey is PEXOHFSWWQPREA-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H4ClN/c8-7-5-3-1-2-4-6(5)9-7/h1-4H.
What are the key properties of 8-chloro-7-azabicyclo[4.2.0]octa-1(8),2,4,6-tetraene?
8-chloro-7-azabicyclo[4.2.0]octa-1(8),2,4,6-tetraene has a molecular weight of 137.57 g/mol, XLogP of 0.62, 0 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 8-chloro-7-azabicyclo[4.2.0]octa-1(8),2,4,6-tetraene is sourced from PubChem (CID 11679827), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).