1,2,3,4,4a,7,8,9-octahydropyridazino[1,6-a]azepine

C9H16N2 — CID 67851456

IUPAC1,2,3,4,4a,7,8,9-octahydropyridazino[1,6-a]azepine
SMILESC1=CC2CCCNN2CCC1
InChIInChI=1S/C9H16N2/c1-2-5-9-6-4-7-10-11(9)8-3-1/h2,5,9-10H,1,3-4,6-8H2
InChIKeyWEJPBAPROUXYJE-UHFFFAOYSA-N
MW152.24 g/mol
LogP1.31
Rot. Bonds

About 1,2,3,4,4a,7,8,9-octahydropyridazino[1,6-a]azepine

1,2,3,4,4a,7,8,9-octahydropyridazino[1,6-a]azepine (PubChem CID 67851456) has the molecular formula C9H16N2 and a molecular weight of 152.24 g/mol. Its IUPAC name is 1,2,3,4,4a,7,8,9-octahydropyridazino[1,6-a]azepine.

Molecular Properties

Compound Name1,2,3,4,4a,7,8,9-octahydropyridazino[1,6-a]azepine
PubChem CID67851456
Molecular FormulaC9H16N2
Molecular Weight152.24 g/mol
Exact Mass152.13
IUPAC Name1,2,3,4,4a,7,8,9-octahydropyridazino[1,6-a]azepine
SMILESC1=CC2CCCNN2CCC1
InChIInChI=1S/C9H16N2/c1-2-5-9-6-4-7-10-11(9)8-3-1/h2,5,9-10H,1,3-4,6-8H2
InChIKeyWEJPBAPROUXYJE-UHFFFAOYSA-N
XLogP1.31
TPSA15.27 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500152.24
LogP ≤ 51.31
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze 1,2,3,4,4a,7,8,9-octahydropyridazino[1,6-a]azepine 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 1,2,3,4,4a,7,8,9-octahydropyridazino[1,6-a]azepine?
The IUPAC name of 1,2,3,4,4a,7,8,9-octahydropyridazino[1,6-a]azepine (CID 67851456) is 1,2,3,4,4a,7,8,9-octahydropyridazino[1,6-a]azepine.
What is the SMILES notation for 1,2,3,4,4a,7,8,9-octahydropyridazino[1,6-a]azepine?
The canonical SMILES for 1,2,3,4,4a,7,8,9-octahydropyridazino[1,6-a]azepine is C1=CC2CCCNN2CCC1.
What is the InChIKey of 1,2,3,4,4a,7,8,9-octahydropyridazino[1,6-a]azepine?
The InChIKey is WEJPBAPROUXYJE-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H16N2/c1-2-5-9-6-4-7-10-11(9)8-3-1/h2,5,9-10H,1,3-4,6-8H2.
What are the key properties of 1,2,3,4,4a,7,8,9-octahydropyridazino[1,6-a]azepine?
1,2,3,4,4a,7,8,9-octahydropyridazino[1,6-a]azepine has a molecular weight of 152.24 g/mol, XLogP of 1.31, 0 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1,2,3,4,4a,7,8,9-octahydropyridazino[1,6-a]azepine is sourced from PubChem (CID 67851456), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).