2-iodo-3-(methoxymethyl)-2-azabicyclo[3.1.0]hexane

C7H12INO — CID 130255727

IUPAC2-iodo-3-(methoxymethyl)-2-azabicyclo[3.1.0]hexane
SMILESCOCC1CC2CC2N1I
InChIInChI=1S/C7H12INO/c1-10-4-6-2-5-3-7(5)9(6)8/h5-7H,2-4H2,1H3
InChIKeyTXWUYXBLFLGIHR-UHFFFAOYSA-N
MW253.08 g/mol
LogP1.45
Rot. Bonds2

About 2-iodo-3-(methoxymethyl)-2-azabicyclo[3.1.0]hexane

2-iodo-3-(methoxymethyl)-2-azabicyclo[3.1.0]hexane (PubChem CID 130255727) has the molecular formula C7H12INO and a molecular weight of 253.08 g/mol. Its IUPAC name is 2-iodo-3-(methoxymethyl)-2-azabicyclo[3.1.0]hexane.

Molecular Properties

Compound Name2-iodo-3-(methoxymethyl)-2-azabicyclo[3.1.0]hexane
PubChem CID130255727
Molecular FormulaC7H12INO
Molecular Weight253.08 g/mol
Exact Mass253.00
IUPAC Name2-iodo-3-(methoxymethyl)-2-azabicyclo[3.1.0]hexane
SMILESCOCC1CC2CC2N1I
InChIInChI=1S/C7H12INO/c1-10-4-6-2-5-3-7(5)9(6)8/h5-7H,2-4H2,1H3
InChIKeyTXWUYXBLFLGIHR-UHFFFAOYSA-N
XLogP1.45
TPSA12.47 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500253.08
LogP ≤ 51.45
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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 2-iodo-3-(methoxymethyl)-2-azabicyclo[3.1.0]hexane?
The IUPAC name of 2-iodo-3-(methoxymethyl)-2-azabicyclo[3.1.0]hexane (CID 130255727) is 2-iodo-3-(methoxymethyl)-2-azabicyclo[3.1.0]hexane.
What is the SMILES notation for 2-iodo-3-(methoxymethyl)-2-azabicyclo[3.1.0]hexane?
The canonical SMILES for 2-iodo-3-(methoxymethyl)-2-azabicyclo[3.1.0]hexane is COCC1CC2CC2N1I.
What is the InChIKey of 2-iodo-3-(methoxymethyl)-2-azabicyclo[3.1.0]hexane?
The InChIKey is TXWUYXBLFLGIHR-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H12INO/c1-10-4-6-2-5-3-7(5)9(6)8/h5-7H,2-4H2,1H3.
What are the key properties of 2-iodo-3-(methoxymethyl)-2-azabicyclo[3.1.0]hexane?
2-iodo-3-(methoxymethyl)-2-azabicyclo[3.1.0]hexane has a molecular weight of 253.08 g/mol, XLogP of 1.45, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-iodo-3-(methoxymethyl)-2-azabicyclo[3.1.0]hexane is sourced from PubChem (CID 130255727), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).