7-iodo-3-azabicyclo[4.2.0]octa-1(6),2,4-triene

C7H6IN — CID 11966049

IUPAC7-iodo-3-azabicyclo[4.2.0]octa-1(6),2,4-triene
SMILESIC1Cc2cnccc21
InChIInChI=1S/C7H6IN/c8-7-3-5-4-9-2-1-6(5)7/h1-2,4,7H,3H2
InChIKeySIUCIJYHEIUIEH-UHFFFAOYSA-N
MW231.04 g/mol
LogP2.11
Rot. Bonds

About 7-iodo-3-azabicyclo[4.2.0]octa-1(6),2,4-triene

7-iodo-3-azabicyclo[4.2.0]octa-1(6),2,4-triene (PubChem CID 11966049) has the molecular formula C7H6IN and a molecular weight of 231.04 g/mol. Its IUPAC name is 7-iodo-3-azabicyclo[4.2.0]octa-1(6),2,4-triene.

Molecular Properties

Compound Name7-iodo-3-azabicyclo[4.2.0]octa-1(6),2,4-triene
PubChem CID11966049
Molecular FormulaC7H6IN
Molecular Weight231.04 g/mol
Exact Mass230.95
IUPAC Name7-iodo-3-azabicyclo[4.2.0]octa-1(6),2,4-triene
SMILESIC1Cc2cnccc21
InChIInChI=1S/C7H6IN/c8-7-3-5-4-9-2-1-6(5)7/h1-2,4,7H,3H2
InChIKeySIUCIJYHEIUIEH-UHFFFAOYSA-N
XLogP2.11
TPSA12.89 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds
Heavy Atoms9
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500231.04
LogP ≤ 52.11
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 7-iodo-3-azabicyclo[4.2.0]octa-1(6),2,4-triene?
The IUPAC name of 7-iodo-3-azabicyclo[4.2.0]octa-1(6),2,4-triene (CID 11966049) is 7-iodo-3-azabicyclo[4.2.0]octa-1(6),2,4-triene.
What is the SMILES notation for 7-iodo-3-azabicyclo[4.2.0]octa-1(6),2,4-triene?
The canonical SMILES for 7-iodo-3-azabicyclo[4.2.0]octa-1(6),2,4-triene is IC1Cc2cnccc21.
What is the InChIKey of 7-iodo-3-azabicyclo[4.2.0]octa-1(6),2,4-triene?
The InChIKey is SIUCIJYHEIUIEH-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H6IN/c8-7-3-5-4-9-2-1-6(5)7/h1-2,4,7H,3H2.
What are the key properties of 7-iodo-3-azabicyclo[4.2.0]octa-1(6),2,4-triene?
7-iodo-3-azabicyclo[4.2.0]octa-1(6),2,4-triene has a molecular weight of 231.04 g/mol, XLogP of 2.11, 0 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 7-iodo-3-azabicyclo[4.2.0]octa-1(6),2,4-triene is sourced from PubChem (CID 11966049), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).