2-(2-azidoethyl)-6,6-dimethylbicyclo[3.1.1]hept-2-ene

C11H17N3 — CID 3905727

IUPAC2-(2-azidoethyl)-6,6-dimethylbicyclo[3.1.1]hept-2-ene
SMILESCC1(C)C2CC=C(CCN=[N+]=[N-])C1C2
InChIInChI=1S/C11H17N3/c1-11(2)9-4-3-8(10(11)7-9)5-6-13-14-12/h3,9-10H,4-7H2,1-2H3
InChIKeyDEIVWAMYXFNREA-UHFFFAOYSA-N
MW191.28 g/mol
LogP3.68
Rot. Bonds3

About 2-(2-azidoethyl)-6,6-dimethylbicyclo[3.1.1]hept-2-ene

2-(2-azidoethyl)-6,6-dimethylbicyclo[3.1.1]hept-2-ene (PubChem CID 3905727) has the molecular formula C11H17N3 and a molecular weight of 191.28 g/mol. Its IUPAC name is 2-(2-azidoethyl)-6,6-dimethylbicyclo[3.1.1]hept-2-ene.

Molecular Properties

Compound Name2-(2-azidoethyl)-6,6-dimethylbicyclo[3.1.1]hept-2-ene
PubChem CID3905727
Molecular FormulaC11H17N3
Molecular Weight191.28 g/mol
Exact Mass191.14
IUPAC Name2-(2-azidoethyl)-6,6-dimethylbicyclo[3.1.1]hept-2-ene
SMILESCC1(C)C2CC=C(CCN=[N+]=[N-])C1C2
InChIInChI=1S/C11H17N3/c1-11(2)9-4-3-8(10(11)7-9)5-6-13-14-12/h3,9-10H,4-7H2,1-2H3
InChIKeyDEIVWAMYXFNREA-UHFFFAOYSA-N
XLogP3.68
TPSA48.76 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500191.28
LogP ≤ 53.68
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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Related Compounds

2-(6,6-Dimethylbicyclo[3.1.1]hept-2-en-2-yl)-N,N-dimethylethanamine
CID 546908
2-[(1R,5S)-6,6-dimethyl-2-bicyclo[3.1.1]hept-2-enyl]-N,N-dimethylethanamine
CID 92235638
[(1R,5S)-6,6-dimethyl-2-bicyclo[3.1.1]hept-2-enyl]methanamine
CID 130870814
1-{6,6-Dimethylbicyclo[3.1.1]hept-2-en-2-yl}methanamine
CID 13180781
2-(6,6-Dimethyl-bicyclo[3.1.1]hept-2-EN-2-YL)-ethylamine
CID 15743178
(4S,8aS)-8-[(2S)-1-azidopropan-2-yl]-4,8a-dimethyl-2,3,4,4a,5,6-hexahydro-1H-naphthalene
CID 54248879
2-[(1S)-6,6-dimethyl-2-bicyclo[3.1.1]hept-2-enyl]ethanamine
CID 54308163
(1R,5S)-2-(2-isocyanoethyl)-6,6-dimethylbicyclo[3.1.1]hept-2-ene
CID 123215725
(1R,5S)-2-(3-isocyanopropyl)-6,6-dimethylbicyclo[3.1.1]hept-2-ene
CID 123230048
(1R,5S)-2-(3-isocyanobutyl)-6,6-dimethylbicyclo[3.1.1]hept-2-ene
CID 123283109
3-(6,6-Dimethyl-2-bicyclo[3.1.1]hept-2-enyl)-2-methylpropan-1-amine
CID 123542704
(1R,5S)-2-(2-isocyanopropyl)-6,6-dimethylbicyclo[3.1.1]hept-2-ene
CID 123726795

Frequently Asked Questions

What is the IUPAC name of 2-(2-azidoethyl)-6,6-dimethylbicyclo[3.1.1]hept-2-ene?
The IUPAC name of 2-(2-azidoethyl)-6,6-dimethylbicyclo[3.1.1]hept-2-ene (CID 3905727) is 2-(2-azidoethyl)-6,6-dimethylbicyclo[3.1.1]hept-2-ene.
What is the SMILES notation for 2-(2-azidoethyl)-6,6-dimethylbicyclo[3.1.1]hept-2-ene?
The canonical SMILES for 2-(2-azidoethyl)-6,6-dimethylbicyclo[3.1.1]hept-2-ene is CC1(C)C2CC=C(CCN=[N+]=[N-])C1C2.
What is the InChIKey of 2-(2-azidoethyl)-6,6-dimethylbicyclo[3.1.1]hept-2-ene?
The InChIKey is DEIVWAMYXFNREA-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H17N3/c1-11(2)9-4-3-8(10(11)7-9)5-6-13-14-12/h3,9-10H,4-7H2,1-2H3.
What are the key properties of 2-(2-azidoethyl)-6,6-dimethylbicyclo[3.1.1]hept-2-ene?
2-(2-azidoethyl)-6,6-dimethylbicyclo[3.1.1]hept-2-ene has a molecular weight of 191.28 g/mol, XLogP of 3.68, 3 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-azidoethyl)-6,6-dimethylbicyclo[3.1.1]hept-2-ene is sourced from PubChem (CID 3905727), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).