3-azido-1,3,5,5-tetramethylcyclohexene

C10H17N3 — CID 4984094

IUPAC3-azido-1,3,5,5-tetramethylcyclohexene
SMILESCC1=CC(C)(N=[N+]=[N-])CC(C)(C)C1
InChIInChI=1S/C10H17N3/c1-8-5-9(2,3)7-10(4,6-8)12-13-11/h6H,5,7H2,1-4H3
InChIKeyXIDIQKPVLJRPQI-UHFFFAOYSA-N
MW179.27 g/mol
LogP3.82
Rot. Bonds1

About 3-azido-1,3,5,5-tetramethylcyclohexene

3-azido-1,3,5,5-tetramethylcyclohexene (PubChem CID 4984094) has the molecular formula C10H17N3 and a molecular weight of 179.27 g/mol. Its IUPAC name is 3-azido-1,3,5,5-tetramethylcyclohexene.

Molecular Properties

Compound Name3-azido-1,3,5,5-tetramethylcyclohexene
PubChem CID4984094
Molecular FormulaC10H17N3
Molecular Weight179.27 g/mol
Exact Mass179.14
IUPAC Name3-azido-1,3,5,5-tetramethylcyclohexene
SMILESCC1=CC(C)(N=[N+]=[N-])CC(C)(C)C1
InChIInChI=1S/C10H17N3/c1-8-5-9(2,3)7-10(4,6-8)12-13-11/h6H,5,7H2,1-4H3
InChIKeyXIDIQKPVLJRPQI-UHFFFAOYSA-N
XLogP3.82
TPSA48.76 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds1
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'}

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Frequently Asked Questions

What is the IUPAC name of 3-azido-1,3,5,5-tetramethylcyclohexene?
The IUPAC name of 3-azido-1,3,5,5-tetramethylcyclohexene (CID 4984094) is 3-azido-1,3,5,5-tetramethylcyclohexene.
What is the SMILES notation for 3-azido-1,3,5,5-tetramethylcyclohexene?
The canonical SMILES for 3-azido-1,3,5,5-tetramethylcyclohexene is CC1=CC(C)(N=[N+]=[N-])CC(C)(C)C1.
What is the InChIKey of 3-azido-1,3,5,5-tetramethylcyclohexene?
The InChIKey is XIDIQKPVLJRPQI-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H17N3/c1-8-5-9(2,3)7-10(4,6-8)12-13-11/h6H,5,7H2,1-4H3.
What are the key properties of 3-azido-1,3,5,5-tetramethylcyclohexene?
3-azido-1,3,5,5-tetramethylcyclohexene has a molecular weight of 179.27 g/mol, XLogP of 3.82, 1 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 3-azido-1,3,5,5-tetramethylcyclohexene is sourced from PubChem (CID 4984094), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).