1,2,3,4,7,8-hexahydroazocine

C7H13N — CID 54269513

IUPAC1,2,3,4,7,8-hexahydroazocine
SMILESC1=CCCNCCC1
InChIInChI=1S/C7H13N/c1-2-4-6-8-7-5-3-1/h1-2,8H,3-7H2
InChIKeyBQOQTXOXUCYFIK-UHFFFAOYSA-N
MW111.19 g/mol
LogP1.32
Rot. Bonds

About 1,2,3,4,7,8-hexahydroazocine

1,2,3,4,7,8-hexahydroazocine (PubChem CID 54269513) has the molecular formula C7H13N and a molecular weight of 111.19 g/mol. Its IUPAC name is 1,2,3,4,7,8-hexahydroazocine.

Molecular Properties

Compound Name1,2,3,4,7,8-hexahydroazocine
PubChem CID54269513
Molecular FormulaC7H13N
Molecular Weight111.19 g/mol
Exact Mass111.10
IUPAC Name1,2,3,4,7,8-hexahydroazocine
SMILESC1=CCCNCCC1
InChIInChI=1S/C7H13N/c1-2-4-6-8-7-5-3-1/h1-2,8H,3-7H2
InChIKeyBQOQTXOXUCYFIK-UHFFFAOYSA-N
XLogP1.32
TPSA12.03 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds
Heavy Atoms8
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500111.19
LogP ≤ 51.32
H-Bond Donors ≤ 51
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 1,2,3,4,7,8-hexahydroazocine?
The IUPAC name of 1,2,3,4,7,8-hexahydroazocine (CID 54269513) is 1,2,3,4,7,8-hexahydroazocine.
What is the SMILES notation for 1,2,3,4,7,8-hexahydroazocine?
The canonical SMILES for 1,2,3,4,7,8-hexahydroazocine is C1=CCCNCCC1.
What is the InChIKey of 1,2,3,4,7,8-hexahydroazocine?
The InChIKey is BQOQTXOXUCYFIK-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H13N/c1-2-4-6-8-7-5-3-1/h1-2,8H,3-7H2.
What are the key properties of 1,2,3,4,7,8-hexahydroazocine?
1,2,3,4,7,8-hexahydroazocine has a molecular weight of 111.19 g/mol, XLogP of 1.32, 0 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1,2,3,4,7,8-hexahydroazocine is sourced from PubChem (CID 54269513), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).