3-(2-azidoethyl)-6,6-dimethyl-3-azabicyclo[3.1.0]hexane

C9H16N4 — CID 130834832

IUPAC3-(2-azidoethyl)-6,6-dimethyl-3-azabicyclo[3.1.0]hexane
SMILESCC1(C)C2CN(CCN=[N+]=[N-])CC21
InChIInChI=1S/C9H16N4/c1-9(2)7-5-13(6-8(7)9)4-3-11-12-10/h7-8H,3-6H2,1-2H3
InChIKeyVAXOQGLSGZKINZ-UHFFFAOYSA-N
MW180.25 g/mol
LogP1.88
Rot. Bonds3

About 3-(2-azidoethyl)-6,6-dimethyl-3-azabicyclo[3.1.0]hexane

3-(2-azidoethyl)-6,6-dimethyl-3-azabicyclo[3.1.0]hexane (PubChem CID 130834832) has the molecular formula C9H16N4 and a molecular weight of 180.25 g/mol. Its IUPAC name is 3-(2-azidoethyl)-6,6-dimethyl-3-azabicyclo[3.1.0]hexane.

Molecular Properties

Compound Name3-(2-azidoethyl)-6,6-dimethyl-3-azabicyclo[3.1.0]hexane
PubChem CID130834832
Molecular FormulaC9H16N4
Molecular Weight180.25 g/mol
Exact Mass180.14
IUPAC Name3-(2-azidoethyl)-6,6-dimethyl-3-azabicyclo[3.1.0]hexane
SMILESCC1(C)C2CN(CCN=[N+]=[N-])CC21
InChIInChI=1S/C9H16N4/c1-9(2)7-5-13(6-8(7)9)4-3-11-12-10/h7-8H,3-6H2,1-2H3
InChIKeyVAXOQGLSGZKINZ-UHFFFAOYSA-N
XLogP1.88
TPSA52.00 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500180.25
LogP ≤ 51.88
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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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Related Compounds

(3aR,6aR)-5-(2-azidoethyl)-1,3,3a,4,6,6a-hexahydrofuro[3,4-c]pyrrole
CID 129494104
2-(2-azidoethyl)-7,7-difluoro-3,3a,4,5,6,7a-hexahydro-1H-isoindole
CID 121201925
(3aR,7aS)-2-(2-azidoethyl)-7,7-difluoro-3,3a,4,5,6,7a-hexahydro-1H-isoindole
CID 129497490
(3aR,6aR)-5-(2-azidoethyl)-2-methyl-3a,4,6,6a-tetrahydropyrrolo[3,4-c]pyrrole-1,3-dione
CID 129498382
1-(2-azidoethyl)-3,5-dimethyl-1,3,5-triazinane
CID 158521253
1-(2-azidoethyl)-4-methylpiperidine
CID 61396689
3-(6,6-dimethyl-3-azabicyclo[3.1.0]hexan-3-yl)propan-1-ol
CID 130708552
1-(2-azidoethyl)-4-ethylpiperazine
CID 61396790
[4-(2-azidoethyl)-6-methylmorpholin-2-yl]methanol
CID 102935371
1-(2-azidoethyl)azocane
CID 61396856
1-(3-azidopropyl)-3,5-dimethylpiperidine
CID 61396749
(3S,4S)-1-(2-azidoethyl)-3-(ethoxymethyl)-4-methylpyrrolidine
CID 129498350

Frequently Asked Questions

What is the IUPAC name of 3-(2-azidoethyl)-6,6-dimethyl-3-azabicyclo[3.1.0]hexane?
The IUPAC name of 3-(2-azidoethyl)-6,6-dimethyl-3-azabicyclo[3.1.0]hexane (CID 130834832) is 3-(2-azidoethyl)-6,6-dimethyl-3-azabicyclo[3.1.0]hexane.
What is the SMILES notation for 3-(2-azidoethyl)-6,6-dimethyl-3-azabicyclo[3.1.0]hexane?
The canonical SMILES for 3-(2-azidoethyl)-6,6-dimethyl-3-azabicyclo[3.1.0]hexane is CC1(C)C2CN(CCN=[N+]=[N-])CC21.
What is the InChIKey of 3-(2-azidoethyl)-6,6-dimethyl-3-azabicyclo[3.1.0]hexane?
The InChIKey is VAXOQGLSGZKINZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H16N4/c1-9(2)7-5-13(6-8(7)9)4-3-11-12-10/h7-8H,3-6H2,1-2H3.
What are the key properties of 3-(2-azidoethyl)-6,6-dimethyl-3-azabicyclo[3.1.0]hexane?
3-(2-azidoethyl)-6,6-dimethyl-3-azabicyclo[3.1.0]hexane has a molecular weight of 180.25 g/mol, XLogP of 1.88, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2-azidoethyl)-6,6-dimethyl-3-azabicyclo[3.1.0]hexane is sourced from PubChem (CID 130834832), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).