3-azido-1,5,5-trimethylcyclohexene

C9H15N3 — CID 10888275

IUPAC3-azido-1,5,5-trimethylcyclohexene
SMILESCC1=CC(N=[N+]=[N-])CC(C)(C)C1
InChIInChI=1S/C9H15N3/c1-7-4-8(11-12-10)6-9(2,3)5-7/h4,8H,5-6H2,1-3H3
InChIKeyJEJFZVQTFXLFMN-UHFFFAOYSA-N
MW165.24 g/mol
LogP3.43
Rot. Bonds1

About 3-azido-1,5,5-trimethylcyclohexene

3-azido-1,5,5-trimethylcyclohexene (PubChem CID 10888275) has the molecular formula C9H15N3 and a molecular weight of 165.24 g/mol. Its IUPAC name is 3-azido-1,5,5-trimethylcyclohexene.

Molecular Properties

Compound Name3-azido-1,5,5-trimethylcyclohexene
PubChem CID10888275
Molecular FormulaC9H15N3
Molecular Weight165.24 g/mol
Exact Mass165.13
IUPAC Name3-azido-1,5,5-trimethylcyclohexene
SMILESCC1=CC(N=[N+]=[N-])CC(C)(C)C1
InChIInChI=1S/C9H15N3/c1-7-4-8(11-12-10)6-9(2,3)5-7/h4,8H,5-6H2,1-3H3
InChIKeyJEJFZVQTFXLFMN-UHFFFAOYSA-N
XLogP3.43
TPSA48.76 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds1
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500165.24
LogP ≤ 53.43
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'}

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Frequently Asked Questions

What is the IUPAC name of 3-azido-1,5,5-trimethylcyclohexene?
The IUPAC name of 3-azido-1,5,5-trimethylcyclohexene (CID 10888275) is 3-azido-1,5,5-trimethylcyclohexene.
What is the SMILES notation for 3-azido-1,5,5-trimethylcyclohexene?
The canonical SMILES for 3-azido-1,5,5-trimethylcyclohexene is CC1=CC(N=[N+]=[N-])CC(C)(C)C1.
What is the InChIKey of 3-azido-1,5,5-trimethylcyclohexene?
The InChIKey is JEJFZVQTFXLFMN-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H15N3/c1-7-4-8(11-12-10)6-9(2,3)5-7/h4,8H,5-6H2,1-3H3.
What are the key properties of 3-azido-1,5,5-trimethylcyclohexene?
3-azido-1,5,5-trimethylcyclohexene has a molecular weight of 165.24 g/mol, XLogP of 3.43, 1 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 3-azido-1,5,5-trimethylcyclohexene is sourced from PubChem (CID 10888275), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).