(6Z)-1,2,3,4,5,8-hexahydro-1,3-diazocine

C6H12N2 — CID 90461622

IUPAC(6Z)-1,2,3,4,5,8-hexahydro-1,3-diazocine
SMILESC1=C\CNCNCC/1
InChIInChI=1S/C6H12N2/c1-2-4-7-6-8-5-3-1/h1-2,7-8H,3-6H2/b2-1-
InChIKeyIMNVLGWLLKRNRE-UPHRSURJSA-N
MW112.18 g/mol
LogP0.08
Rot. Bonds

About (6Z)-1,2,3,4,5,8-hexahydro-1,3-diazocine

(6Z)-1,2,3,4,5,8-hexahydro-1,3-diazocine (PubChem CID 90461622) has the molecular formula C6H12N2 and a molecular weight of 112.18 g/mol. Its IUPAC name is (6Z)-1,2,3,4,5,8-hexahydro-1,3-diazocine.

Molecular Properties

Compound Name(6Z)-1,2,3,4,5,8-hexahydro-1,3-diazocine
PubChem CID90461622
Molecular FormulaC6H12N2
Molecular Weight112.18 g/mol
Exact Mass112.10
IUPAC Name(6Z)-1,2,3,4,5,8-hexahydro-1,3-diazocine
SMILESC1=C\CNCNCC/1
InChIInChI=1S/C6H12N2/c1-2-4-7-6-8-5-3-1/h1-2,7-8H,3-6H2/b2-1-
InChIKeyIMNVLGWLLKRNRE-UPHRSURJSA-N
XLogP0.08
TPSA24.06 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms8
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500112.18
LogP ≤ 50.08
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

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N'-[(Z)-hex-2-enyl]-N-methylmethanediamine
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Frequently Asked Questions

What is the IUPAC name of (6Z)-1,2,3,4,5,8-hexahydro-1,3-diazocine?
The IUPAC name of (6Z)-1,2,3,4,5,8-hexahydro-1,3-diazocine (CID 90461622) is (6Z)-1,2,3,4,5,8-hexahydro-1,3-diazocine.
What is the SMILES notation for (6Z)-1,2,3,4,5,8-hexahydro-1,3-diazocine?
The canonical SMILES for (6Z)-1,2,3,4,5,8-hexahydro-1,3-diazocine is C1=C\CNCNCC/1.
What is the InChIKey of (6Z)-1,2,3,4,5,8-hexahydro-1,3-diazocine?
The InChIKey is IMNVLGWLLKRNRE-UPHRSURJSA-N. The full InChI is InChI=1S/C6H12N2/c1-2-4-7-6-8-5-3-1/h1-2,7-8H,3-6H2/b2-1-.
What are the key properties of (6Z)-1,2,3,4,5,8-hexahydro-1,3-diazocine?
(6Z)-1,2,3,4,5,8-hexahydro-1,3-diazocine has a molecular weight of 112.18 g/mol, XLogP of 0.08, 0 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (6Z)-1,2,3,4,5,8-hexahydro-1,3-diazocine is sourced from PubChem (CID 90461622), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).