4-azidoazepane;hydrochloride

C6H13ClN4 — CID 171713539

IUPAC4-azidoazepane;hydrochloride
SMILESCl.[N-]=[N+]=NC1CCCNCC1
InChIInChI=1S/C6H12N4.ClH/c7-10-9-6-2-1-4-8-5-3-6;/h6,8H,1-5H2;1H
InChIKeyUGOHLYWSSQJRCD-UHFFFAOYSA-N
MW176.65 g/mol
LogP1.86
Rot. Bonds1

About 4-azidoazepane;hydrochloride

4-azidoazepane;hydrochloride (PubChem CID 171713539) has the molecular formula C6H13ClN4 and a molecular weight of 176.65 g/mol. Its IUPAC name is 4-azidoazepane;hydrochloride.

Molecular Properties

Compound Name4-azidoazepane;hydrochloride
PubChem CID171713539
Molecular FormulaC6H13ClN4
Molecular Weight176.65 g/mol
Exact Mass176.08
IUPAC Name4-azidoazepane;hydrochloride
SMILESCl.[N-]=[N+]=NC1CCCNCC1
InChIInChI=1S/C6H12N4.ClH/c7-10-9-6-2-1-4-8-5-3-6;/h6,8H,1-5H2;1H
InChIKeyUGOHLYWSSQJRCD-UHFFFAOYSA-N
XLogP1.86
TPSA60.79 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500176.65
LogP ≤ 51.86
H-Bond Donors ≤ 51
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 4-azidoazepane;hydrochloride?
The IUPAC name of 4-azidoazepane;hydrochloride (CID 171713539) is 4-azidoazepane;hydrochloride.
What is the SMILES notation for 4-azidoazepane;hydrochloride?
The canonical SMILES for 4-azidoazepane;hydrochloride is Cl.[N-]=[N+]=NC1CCCNCC1.
What is the InChIKey of 4-azidoazepane;hydrochloride?
The InChIKey is UGOHLYWSSQJRCD-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H12N4.ClH/c7-10-9-6-2-1-4-8-5-3-6;/h6,8H,1-5H2;1H.
What are the key properties of 4-azidoazepane;hydrochloride?
4-azidoazepane;hydrochloride has a molecular weight of 176.65 g/mol, XLogP of 1.86, 1 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-azidoazepane;hydrochloride is sourced from PubChem (CID 171713539), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).