(7Z)-1,2,3,4,5,6-hexahydro-1,3-diazocine

C6H12N2 — CID 21492559

IUPAC(7Z)-1,2,3,4,5,6-hexahydro-1,3-diazocine
SMILESC1=C\NCNCCC/1
InChIInChI=1S/C6H12N2/c1-2-4-7-6-8-5-3-1/h2,4,7-8H,1,3,5-6H2/b4-2-
InChIKeyKXOIDKZHNPSRFH-RQOWECAXSA-N
MW112.18 g/mol
LogP0.43
Rot. Bonds

About (7Z)-1,2,3,4,5,6-hexahydro-1,3-diazocine

(7Z)-1,2,3,4,5,6-hexahydro-1,3-diazocine (PubChem CID 21492559) has the molecular formula C6H12N2 and a molecular weight of 112.18 g/mol. Its IUPAC name is (7Z)-1,2,3,4,5,6-hexahydro-1,3-diazocine.

Molecular Properties

Compound Name(7Z)-1,2,3,4,5,6-hexahydro-1,3-diazocine
PubChem CID21492559
Molecular FormulaC6H12N2
Molecular Weight112.18 g/mol
Exact Mass112.10
IUPAC Name(7Z)-1,2,3,4,5,6-hexahydro-1,3-diazocine
SMILESC1=C\NCNCCC/1
InChIInChI=1S/C6H12N2/c1-2-4-7-6-8-5-3-1/h2,4,7-8H,1,3,5-6H2/b4-2-
InChIKeyKXOIDKZHNPSRFH-RQOWECAXSA-N
XLogP0.43
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 ≤ 50.43
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Related Compounds

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3-But-3-enyl-1,2-dihydroimidazole
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1,2,3,4,5,6-Hexahydro-1,3-diazocine
CID 68145474

Frequently Asked Questions

What is the IUPAC name of (7Z)-1,2,3,4,5,6-hexahydro-1,3-diazocine?
The IUPAC name of (7Z)-1,2,3,4,5,6-hexahydro-1,3-diazocine (CID 21492559) is (7Z)-1,2,3,4,5,6-hexahydro-1,3-diazocine.
What is the SMILES notation for (7Z)-1,2,3,4,5,6-hexahydro-1,3-diazocine?
The canonical SMILES for (7Z)-1,2,3,4,5,6-hexahydro-1,3-diazocine is C1=C\NCNCCC/1.
What is the InChIKey of (7Z)-1,2,3,4,5,6-hexahydro-1,3-diazocine?
The InChIKey is KXOIDKZHNPSRFH-RQOWECAXSA-N. The full InChI is InChI=1S/C6H12N2/c1-2-4-7-6-8-5-3-1/h2,4,7-8H,1,3,5-6H2/b4-2-.
What are the key properties of (7Z)-1,2,3,4,5,6-hexahydro-1,3-diazocine?
(7Z)-1,2,3,4,5,6-hexahydro-1,3-diazocine has a molecular weight of 112.18 g/mol, XLogP of 0.43, 0 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (7Z)-1,2,3,4,5,6-hexahydro-1,3-diazocine is sourced from PubChem (CID 21492559), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).