3-azidopropylcyclohexane

C9H17N3 — CID 66545466

IUPAC3-azidopropylcyclohexane
SMILES[N-]=[N+]=NCCCC1CCCCC1
InChIInChI=1S/C9H17N3/c10-12-11-8-4-7-9-5-2-1-3-6-9/h9H,1-8H2
InChIKeyHSGZVZASXVOBNC-UHFFFAOYSA-N
MW167.26 g/mol
LogP3.66
Rot. Bonds4

About 3-azidopropylcyclohexane

3-azidopropylcyclohexane (PubChem CID 66545466) has the molecular formula C9H17N3 and a molecular weight of 167.26 g/mol. Its IUPAC name is 3-azidopropylcyclohexane.

Molecular Properties

Compound Name3-azidopropylcyclohexane
PubChem CID66545466
Molecular FormulaC9H17N3
Molecular Weight167.26 g/mol
Exact Mass167.14
IUPAC Name3-azidopropylcyclohexane
SMILES[N-]=[N+]=NCCCC1CCCCC1
InChIInChI=1S/C9H17N3/c10-12-11-8-4-7-9-5-2-1-3-6-9/h9H,1-8H2
InChIKeyHSGZVZASXVOBNC-UHFFFAOYSA-N
XLogP3.66
TPSA48.76 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds4
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500167.26
LogP ≤ 53.66
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', '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 3-azidopropylcyclohexane?
The IUPAC name of 3-azidopropylcyclohexane (CID 66545466) is 3-azidopropylcyclohexane.
What is the SMILES notation for 3-azidopropylcyclohexane?
The canonical SMILES for 3-azidopropylcyclohexane is [N-]=[N+]=NCCCC1CCCCC1.
What is the InChIKey of 3-azidopropylcyclohexane?
The InChIKey is HSGZVZASXVOBNC-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H17N3/c10-12-11-8-4-7-9-5-2-1-3-6-9/h9H,1-8H2.
What are the key properties of 3-azidopropylcyclohexane?
3-azidopropylcyclohexane has a molecular weight of 167.26 g/mol, XLogP of 3.66, 4 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 3-azidopropylcyclohexane is sourced from PubChem (CID 66545466), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).