2-azido-2,6,6-trimethylbicyclo[3.1.0]hexan-3-ol

C9H15N3O — CID 59730591

IUPAC2-azido-2,6,6-trimethylbicyclo[3.1.0]hexan-3-ol
SMILESCC1(C)C2CC(O)C(C)(N=[N+]=[N-])C21
InChIInChI=1S/C9H15N3O/c1-8(2)5-4-6(13)9(3,7(5)8)11-12-10/h5-7,13H,4H2,1-3H3
InChIKeyVNLIIIHITSLPFC-UHFFFAOYSA-N
MW181.24 g/mol
LogP2.09
Rot. Bonds1

About 2-azido-2,6,6-trimethylbicyclo[3.1.0]hexan-3-ol

2-azido-2,6,6-trimethylbicyclo[3.1.0]hexan-3-ol (PubChem CID 59730591) has the molecular formula C9H15N3O and a molecular weight of 181.24 g/mol. Its IUPAC name is 2-azido-2,6,6-trimethylbicyclo[3.1.0]hexan-3-ol.

Molecular Properties

Compound Name2-azido-2,6,6-trimethylbicyclo[3.1.0]hexan-3-ol
PubChem CID59730591
Molecular FormulaC9H15N3O
Molecular Weight181.24 g/mol
Exact Mass181.12
IUPAC Name2-azido-2,6,6-trimethylbicyclo[3.1.0]hexan-3-ol
SMILESCC1(C)C2CC(O)C(C)(N=[N+]=[N-])C21
InChIInChI=1S/C9H15N3O/c1-8(2)5-4-6(13)9(3,7(5)8)11-12-10/h5-7,13H,4H2,1-3H3
InChIKeyVNLIIIHITSLPFC-UHFFFAOYSA-N
XLogP2.09
TPSA68.99 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500181.24
LogP ≤ 52.09
H-Bond Donors ≤ 51
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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Frequently Asked Questions

What is the IUPAC name of 2-azido-2,6,6-trimethylbicyclo[3.1.0]hexan-3-ol?
The IUPAC name of 2-azido-2,6,6-trimethylbicyclo[3.1.0]hexan-3-ol (CID 59730591) is 2-azido-2,6,6-trimethylbicyclo[3.1.0]hexan-3-ol.
What is the SMILES notation for 2-azido-2,6,6-trimethylbicyclo[3.1.0]hexan-3-ol?
The canonical SMILES for 2-azido-2,6,6-trimethylbicyclo[3.1.0]hexan-3-ol is CC1(C)C2CC(O)C(C)(N=[N+]=[N-])C21.
What is the InChIKey of 2-azido-2,6,6-trimethylbicyclo[3.1.0]hexan-3-ol?
The InChIKey is VNLIIIHITSLPFC-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H15N3O/c1-8(2)5-4-6(13)9(3,7(5)8)11-12-10/h5-7,13H,4H2,1-3H3.
What are the key properties of 2-azido-2,6,6-trimethylbicyclo[3.1.0]hexan-3-ol?
2-azido-2,6,6-trimethylbicyclo[3.1.0]hexan-3-ol has a molecular weight of 181.24 g/mol, XLogP of 2.09, 1 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-azido-2,6,6-trimethylbicyclo[3.1.0]hexan-3-ol is sourced from PubChem (CID 59730591), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).