4-azidobut-2-enylcyclohexane

C10H17N3 — CID 150455719

IUPAC4-azidobut-2-enylcyclohexane
SMILES[N-]=[N+]=NCC=CCC1CCCCC1
InChIInChI=1S/C10H17N3/c11-13-12-9-5-4-8-10-6-2-1-3-7-10/h4-5,10H,1-3,6-9H2
InChIKeyHOSXTVDXHCOODS-UHFFFAOYSA-N
MW179.27 g/mol
LogP3.82
Rot. Bonds4

About 4-azidobut-2-enylcyclohexane

4-azidobut-2-enylcyclohexane (PubChem CID 150455719) has the molecular formula C10H17N3 and a molecular weight of 179.27 g/mol. Its IUPAC name is 4-azidobut-2-enylcyclohexane.

Molecular Properties

Compound Name4-azidobut-2-enylcyclohexane
PubChem CID150455719
Molecular FormulaC10H17N3
Molecular Weight179.27 g/mol
Exact Mass179.14
IUPAC Name4-azidobut-2-enylcyclohexane
SMILES[N-]=[N+]=NCC=CCC1CCCCC1
InChIInChI=1S/C10H17N3/c11-13-12-9-5-4-8-10-6-2-1-3-7-10/h4-5,10H,1-3,6-9H2
InChIKeyHOSXTVDXHCOODS-UHFFFAOYSA-N
XLogP3.82
TPSA48.76 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds4
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500179.27
LogP ≤ 53.82
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_3', 'substructure': 'N/A'}

Analyze 4-azidobut-2-enylcyclohexane with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 4-azidobut-2-enylcyclohexane?
The IUPAC name of 4-azidobut-2-enylcyclohexane (CID 150455719) is 4-azidobut-2-enylcyclohexane.
What is the SMILES notation for 4-azidobut-2-enylcyclohexane?
The canonical SMILES for 4-azidobut-2-enylcyclohexane is [N-]=[N+]=NCC=CCC1CCCCC1.
What is the InChIKey of 4-azidobut-2-enylcyclohexane?
The InChIKey is HOSXTVDXHCOODS-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H17N3/c11-13-12-9-5-4-8-10-6-2-1-3-7-10/h4-5,10H,1-3,6-9H2.
What are the key properties of 4-azidobut-2-enylcyclohexane?
4-azidobut-2-enylcyclohexane has a molecular weight of 179.27 g/mol, XLogP of 3.82, 4 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 4-azidobut-2-enylcyclohexane is sourced from PubChem (CID 150455719), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).