1-azidocyclododecane-1-carbonitrile

C13H22N4 — CID 24974192

IUPAC1-azidocyclododecane-1-carbonitrile
SMILESN#CC1(N=[N+]=[N-])CCCCCCCCCCC1
InChIInChI=1S/C13H22N4/c14-12-13(16-17-15)10-8-6-4-2-1-3-5-7-9-11-13/h1-11H2
InChIKeyPKWQTNQVYFISOO-UHFFFAOYSA-N
MW234.35 g/mol
LogP4.86
Rot. Bonds1

About 1-azidocyclododecane-1-carbonitrile

1-azidocyclododecane-1-carbonitrile (PubChem CID 24974192) has the molecular formula C13H22N4 and a molecular weight of 234.35 g/mol. Its IUPAC name is 1-azidocyclododecane-1-carbonitrile.

Molecular Properties

Compound Name1-azidocyclododecane-1-carbonitrile
PubChem CID24974192
Molecular FormulaC13H22N4
Molecular Weight234.35 g/mol
Exact Mass234.18
IUPAC Name1-azidocyclododecane-1-carbonitrile
SMILESN#CC1(N=[N+]=[N-])CCCCCCCCCCC1
InChIInChI=1S/C13H22N4/c14-12-13(16-17-15)10-8-6-4-2-1-3-5-7-9-11-13/h1-11H2
InChIKeyPKWQTNQVYFISOO-UHFFFAOYSA-N
XLogP4.86
TPSA72.55 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500234.35
LogP ≤ 54.86
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'Azido_group', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_3', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-azidocyclododecane-1-carbonitrile?
The IUPAC name of 1-azidocyclododecane-1-carbonitrile (CID 24974192) is 1-azidocyclododecane-1-carbonitrile.
What is the SMILES notation for 1-azidocyclododecane-1-carbonitrile?
The canonical SMILES for 1-azidocyclododecane-1-carbonitrile is N#CC1(N=[N+]=[N-])CCCCCCCCCCC1.
What is the InChIKey of 1-azidocyclododecane-1-carbonitrile?
The InChIKey is PKWQTNQVYFISOO-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H22N4/c14-12-13(16-17-15)10-8-6-4-2-1-3-5-7-9-11-13/h1-11H2.
What are the key properties of 1-azidocyclododecane-1-carbonitrile?
1-azidocyclododecane-1-carbonitrile has a molecular weight of 234.35 g/mol, XLogP of 4.86, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-azidocyclododecane-1-carbonitrile is sourced from PubChem (CID 24974192), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).