1-(2-azidoethyl)azocane

C9H18N4 — CID 61396856

IUPAC1-(2-azidoethyl)azocane
SMILES[N-]=[N+]=NCCN1CCCCCCC1
InChIInChI=1S/C9H18N4/c10-12-11-6-9-13-7-4-2-1-3-5-8-13/h1-9H2
InChIKeyDZSOMXCAPXDIHT-UHFFFAOYSA-N
MW182.27 g/mol
LogP2.56
Rot. Bonds3

About 1-(2-azidoethyl)azocane

1-(2-azidoethyl)azocane (PubChem CID 61396856) has the molecular formula C9H18N4 and a molecular weight of 182.27 g/mol. Its IUPAC name is 1-(2-azidoethyl)azocane.

Molecular Properties

Compound Name1-(2-azidoethyl)azocane
PubChem CID61396856
Molecular FormulaC9H18N4
Molecular Weight182.27 g/mol
Exact Mass182.15
IUPAC Name1-(2-azidoethyl)azocane
SMILES[N-]=[N+]=NCCN1CCCCCCC1
InChIInChI=1S/C9H18N4/c10-12-11-6-9-13-7-4-2-1-3-5-8-13/h1-9H2
InChIKeyDZSOMXCAPXDIHT-UHFFFAOYSA-N
XLogP2.56
TPSA52.00 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500182.27
LogP ≤ 52.56
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-(2-azidoethyl)azocane?
The IUPAC name of 1-(2-azidoethyl)azocane (CID 61396856) is 1-(2-azidoethyl)azocane.
What is the SMILES notation for 1-(2-azidoethyl)azocane?
The canonical SMILES for 1-(2-azidoethyl)azocane is [N-]=[N+]=NCCN1CCCCCCC1.
What is the InChIKey of 1-(2-azidoethyl)azocane?
The InChIKey is DZSOMXCAPXDIHT-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H18N4/c10-12-11-6-9-13-7-4-2-1-3-5-8-13/h1-9H2.
What are the key properties of 1-(2-azidoethyl)azocane?
1-(2-azidoethyl)azocane has a molecular weight of 182.27 g/mol, XLogP of 2.56, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-azidoethyl)azocane is sourced from PubChem (CID 61396856), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).