8,9-dihydro-5H-pyridazino[3,4-b]azepine

C8H9N3 — CID 123484346

IUPAC8,9-dihydro-5H-pyridazino[3,4-b]azepine
SMILESC1=CCc2ccnnc2NC1
InChIInChI=1S/C8H9N3/c1-2-5-9-8-7(3-1)4-6-10-11-8/h1-2,4,6H,3,5H2,(H,9,11)
InChIKeyMSFNYUDJTOIUAX-UHFFFAOYSA-N
MW147.18 g/mol
LogP1.00
Rot. Bonds

About 8,9-dihydro-5H-pyridazino[3,4-b]azepine

8,9-dihydro-5H-pyridazino[3,4-b]azepine (PubChem CID 123484346) has the molecular formula C8H9N3 and a molecular weight of 147.18 g/mol. Its IUPAC name is 8,9-dihydro-5H-pyridazino[3,4-b]azepine.

Molecular Properties

Compound Name8,9-dihydro-5H-pyridazino[3,4-b]azepine
PubChem CID123484346
Molecular FormulaC8H9N3
Molecular Weight147.18 g/mol
Exact Mass147.08
IUPAC Name8,9-dihydro-5H-pyridazino[3,4-b]azepine
SMILESC1=CCc2ccnnc2NC1
InChIInChI=1S/C8H9N3/c1-2-5-9-8-7(3-1)4-6-10-11-8/h1-2,4,6H,3,5H2,(H,9,11)
InChIKeyMSFNYUDJTOIUAX-UHFFFAOYSA-N
XLogP1.00
TPSA37.81 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500147.18
LogP ≤ 51.00
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 8,9-dihydro-5H-pyridazino[3,4-b]azepine?
The IUPAC name of 8,9-dihydro-5H-pyridazino[3,4-b]azepine (CID 123484346) is 8,9-dihydro-5H-pyridazino[3,4-b]azepine.
What is the SMILES notation for 8,9-dihydro-5H-pyridazino[3,4-b]azepine?
The canonical SMILES for 8,9-dihydro-5H-pyridazino[3,4-b]azepine is C1=CCc2ccnnc2NC1.
What is the InChIKey of 8,9-dihydro-5H-pyridazino[3,4-b]azepine?
The InChIKey is MSFNYUDJTOIUAX-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H9N3/c1-2-5-9-8-7(3-1)4-6-10-11-8/h1-2,4,6H,3,5H2,(H,9,11).
What are the key properties of 8,9-dihydro-5H-pyridazino[3,4-b]azepine?
8,9-dihydro-5H-pyridazino[3,4-b]azepine has a molecular weight of 147.18 g/mol, XLogP of 1.00, 0 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 8,9-dihydro-5H-pyridazino[3,4-b]azepine is sourced from PubChem (CID 123484346), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).