trans-(1S,5R)-1-azido-5-ethyl-1,3,3-trimethylcyclohexane

C11H21N3 — CID 10559770

IUPACtrans-(1S,5R)-1-azido-5-ethyl-1,3,3-trimethylcyclohexane
SMILESCC[C@@H]1CC(C)(C)C[C@@](C)(N=[N+]=[N-])C1
InChIInChI=1S/C11H21N3/c1-5-9-6-10(2,3)8-11(4,7-9)13-14-12/h9H,5-8H2,1-4H3/t9-,11+/m1/s1
InChIKeyWFBNLNVRIGKOEV-KOLCDFICSA-N
MW195.31 g/mol
LogP4.29
Rot. Bonds2

About trans-(1S,5R)-1-azido-5-ethyl-1,3,3-trimethylcyclohexane

trans-(1S,5R)-1-azido-5-ethyl-1,3,3-trimethylcyclohexane (PubChem CID 10559770) has the molecular formula C11H21N3 and a molecular weight of 195.31 g/mol. Its IUPAC name is trans-(1S,5R)-1-azido-5-ethyl-1,3,3-trimethylcyclohexane.

Molecular Properties

Compound Nametrans-(1S,5R)-1-azido-5-ethyl-1,3,3-trimethylcyclohexane
PubChem CID10559770
Molecular FormulaC11H21N3
Molecular Weight195.31 g/mol
Exact Mass195.17
IUPAC Nametrans-(1S,5R)-1-azido-5-ethyl-1,3,3-trimethylcyclohexane
SMILESCC[C@@H]1CC(C)(C)C[C@@](C)(N=[N+]=[N-])C1
InChIInChI=1S/C11H21N3/c1-5-9-6-10(2,3)8-11(4,7-9)13-14-12/h9H,5-8H2,1-4H3/t9-,11+/m1/s1
InChIKeyWFBNLNVRIGKOEV-KOLCDFICSA-N
XLogP4.29
TPSA48.76 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500195.31
LogP ≤ 54.29
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': 'quaternary_nitrogen_3', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of trans-(1S,5R)-1-azido-5-ethyl-1,3,3-trimethylcyclohexane?
The IUPAC name of trans-(1S,5R)-1-azido-5-ethyl-1,3,3-trimethylcyclohexane (CID 10559770) is trans-(1S,5R)-1-azido-5-ethyl-1,3,3-trimethylcyclohexane.
What is the SMILES notation for trans-(1S,5R)-1-azido-5-ethyl-1,3,3-trimethylcyclohexane?
The canonical SMILES for trans-(1S,5R)-1-azido-5-ethyl-1,3,3-trimethylcyclohexane is CC[C@@H]1CC(C)(C)C[C@@](C)(N=[N+]=[N-])C1.
What is the InChIKey of trans-(1S,5R)-1-azido-5-ethyl-1,3,3-trimethylcyclohexane?
The InChIKey is WFBNLNVRIGKOEV-KOLCDFICSA-N. The full InChI is InChI=1S/C11H21N3/c1-5-9-6-10(2,3)8-11(4,7-9)13-14-12/h9H,5-8H2,1-4H3/t9-,11+/m1/s1.
What are the key properties of trans-(1S,5R)-1-azido-5-ethyl-1,3,3-trimethylcyclohexane?
trans-(1S,5R)-1-azido-5-ethyl-1,3,3-trimethylcyclohexane has a molecular weight of 195.31 g/mol, XLogP of 4.29, 2 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for trans-(1S,5R)-1-azido-5-ethyl-1,3,3-trimethylcyclohexane is sourced from PubChem (CID 10559770), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).