5-methoxy-1,4-diazocan-5-ol

C7H16N2O2 — CID 89403020

IUPAC5-methoxy-1,4-diazocan-5-ol
SMILESCOC1(O)CCCNCCN1
InChIInChI=1S/C7H16N2O2/c1-11-7(10)3-2-4-8-5-6-9-7/h8-10H,2-6H2,1H3
InChIKeyQGNLTKLJGAZZFE-UHFFFAOYSA-N
MW160.22 g/mol
LogP-0.75
Rot. Bonds1

About 5-methoxy-1,4-diazocan-5-ol

5-methoxy-1,4-diazocan-5-ol (PubChem CID 89403020) has the molecular formula C7H16N2O2 and a molecular weight of 160.22 g/mol. Its IUPAC name is 5-methoxy-1,4-diazocan-5-ol.

Molecular Properties

Compound Name5-methoxy-1,4-diazocan-5-ol
PubChem CID89403020
Molecular FormulaC7H16N2O2
Molecular Weight160.22 g/mol
Exact Mass160.12
IUPAC Name5-methoxy-1,4-diazocan-5-ol
SMILESCOC1(O)CCCNCCN1
InChIInChI=1S/C7H16N2O2/c1-11-7(10)3-2-4-8-5-6-9-7/h8-10H,2-6H2,1H3
InChIKeyQGNLTKLJGAZZFE-UHFFFAOYSA-N
XLogP-0.75
TPSA53.52 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500160.22
LogP ≤ 5-0.75
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 5-methoxy-1,4-diazocan-5-ol?
The IUPAC name of 5-methoxy-1,4-diazocan-5-ol (CID 89403020) is 5-methoxy-1,4-diazocan-5-ol.
What is the SMILES notation for 5-methoxy-1,4-diazocan-5-ol?
The canonical SMILES for 5-methoxy-1,4-diazocan-5-ol is COC1(O)CCCNCCN1.
What is the InChIKey of 5-methoxy-1,4-diazocan-5-ol?
The InChIKey is QGNLTKLJGAZZFE-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H16N2O2/c1-11-7(10)3-2-4-8-5-6-9-7/h8-10H,2-6H2,1H3.
What are the key properties of 5-methoxy-1,4-diazocan-5-ol?
5-methoxy-1,4-diazocan-5-ol has a molecular weight of 160.22 g/mol, XLogP of -0.75, 1 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-methoxy-1,4-diazocan-5-ol is sourced from PubChem (CID 89403020), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).