2,3,6,7-tetrahydroazocine

C7H11N — CID 90855365

IUPAC2,3,6,7-tetrahydroazocine
SMILESC1=CCC/N=C\CC1
InChIInChI=1S/C7H11N/c1-2-4-6-8-7-5-3-1/h1-2,7H,3-6H2/b2-1?,8-7-
InChIKeyLAHWYRPPHMPOCV-YLGMWULLSA-N
MW109.17 g/mol
LogP1.80
Rot. Bonds

About 2,3,6,7-tetrahydroazocine

2,3,6,7-tetrahydroazocine (PubChem CID 90855365) has the molecular formula C7H11N and a molecular weight of 109.17 g/mol. Its IUPAC name is 2,3,6,7-tetrahydroazocine.

Molecular Properties

Compound Name2,3,6,7-tetrahydroazocine
PubChem CID90855365
Molecular FormulaC7H11N
Molecular Weight109.17 g/mol
Exact Mass109.09
IUPAC Name2,3,6,7-tetrahydroazocine
SMILESC1=CCC/N=C\CC1
InChIInChI=1S/C7H11N/c1-2-4-6-8-7-5-3-1/h1-2,7H,3-6H2/b2-1?,8-7-
InChIKeyLAHWYRPPHMPOCV-YLGMWULLSA-N
XLogP1.80
TPSA12.36 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds
Heavy Atoms8
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500109.17
LogP ≤ 51.80
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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 2,3,6,7-tetrahydroazocine?
The IUPAC name of 2,3,6,7-tetrahydroazocine (CID 90855365) is 2,3,6,7-tetrahydroazocine.
What is the SMILES notation for 2,3,6,7-tetrahydroazocine?
The canonical SMILES for 2,3,6,7-tetrahydroazocine is C1=CCC/N=C\CC1.
What is the InChIKey of 2,3,6,7-tetrahydroazocine?
The InChIKey is LAHWYRPPHMPOCV-YLGMWULLSA-N. The full InChI is InChI=1S/C7H11N/c1-2-4-6-8-7-5-3-1/h1-2,7H,3-6H2/b2-1?,8-7-.
What are the key properties of 2,3,6,7-tetrahydroazocine?
2,3,6,7-tetrahydroazocine has a molecular weight of 109.17 g/mol, XLogP of 1.80, 0 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2,3,6,7-tetrahydroazocine is sourced from PubChem (CID 90855365), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).