3-iodo-2,6,6-trimethyl-3-azabicyclo[3.1.0]hexane

C8H14IN — CID 174292993

IUPAC3-iodo-2,6,6-trimethyl-3-azabicyclo[3.1.0]hexane
SMILESCC1C2C(CN1I)C2(C)C
InChIInChI=1S/C8H14IN/c1-5-7-6(4-10(5)9)8(7,2)3/h5-7H,4H2,1-3H3
InChIKeyQIZYUAFLBUZABQ-UHFFFAOYSA-N
MW251.11 g/mol
LogP2.31
Rot. Bonds

About 3-iodo-2,6,6-trimethyl-3-azabicyclo[3.1.0]hexane

3-iodo-2,6,6-trimethyl-3-azabicyclo[3.1.0]hexane (PubChem CID 174292993) has the molecular formula C8H14IN and a molecular weight of 251.11 g/mol. Its IUPAC name is 3-iodo-2,6,6-trimethyl-3-azabicyclo[3.1.0]hexane.

Molecular Properties

Compound Name3-iodo-2,6,6-trimethyl-3-azabicyclo[3.1.0]hexane
PubChem CID174292993
Molecular FormulaC8H14IN
Molecular Weight251.11 g/mol
Exact Mass251.02
IUPAC Name3-iodo-2,6,6-trimethyl-3-azabicyclo[3.1.0]hexane
SMILESCC1C2C(CN1I)C2(C)C
InChIInChI=1S/C8H14IN/c1-5-7-6(4-10(5)9)8(7,2)3/h5-7H,4H2,1-3H3
InChIKeyQIZYUAFLBUZABQ-UHFFFAOYSA-N
XLogP2.31
TPSA3.24 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500251.11
LogP ≤ 52.31
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'iodine', 'substructure': 'N/A'}, {'alert_name': 'N-halo', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-iodo-2,6,6-trimethyl-3-azabicyclo[3.1.0]hexane?
The IUPAC name of 3-iodo-2,6,6-trimethyl-3-azabicyclo[3.1.0]hexane (CID 174292993) is 3-iodo-2,6,6-trimethyl-3-azabicyclo[3.1.0]hexane.
What is the SMILES notation for 3-iodo-2,6,6-trimethyl-3-azabicyclo[3.1.0]hexane?
The canonical SMILES for 3-iodo-2,6,6-trimethyl-3-azabicyclo[3.1.0]hexane is CC1C2C(CN1I)C2(C)C.
What is the InChIKey of 3-iodo-2,6,6-trimethyl-3-azabicyclo[3.1.0]hexane?
The InChIKey is QIZYUAFLBUZABQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H14IN/c1-5-7-6(4-10(5)9)8(7,2)3/h5-7H,4H2,1-3H3.
What are the key properties of 3-iodo-2,6,6-trimethyl-3-azabicyclo[3.1.0]hexane?
3-iodo-2,6,6-trimethyl-3-azabicyclo[3.1.0]hexane has a molecular weight of 251.11 g/mol, XLogP of 2.31, 0 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 3-iodo-2,6,6-trimethyl-3-azabicyclo[3.1.0]hexane is sourced from PubChem (CID 174292993), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).