4-methoxy-8λ3-ioda-1,7,9-triazabicyclo[4.3.0]nona-2,4,6,8-tetraene

C6H6IN3O — CID 177238249

IUPAC4-methoxy-8λ3-ioda-1,7,9-triazabicyclo[4.3.0]nona-2,4,6,8-tetraene
SMILESCOC1=CC2=NI=NN2C=C1
InChIInChI=1S/C6H6IN3O/c1-11-5-2-3-10-6(4-5)8-7-9-10/h2-4H,1H3
InChIKeyNLDRSIIIWXUKAA-UHFFFAOYSA-N
MW263.04 g/mol
LogP1.74
Rot. Bonds1

About 4-methoxy-8λ3-ioda-1,7,9-triazabicyclo[4.3.0]nona-2,4,6,8-tetraene

4-methoxy-8λ3-ioda-1,7,9-triazabicyclo[4.3.0]nona-2,4,6,8-tetraene (PubChem CID 177238249) has the molecular formula C6H6IN3O and a molecular weight of 263.04 g/mol. Its IUPAC name is 4-methoxy-8λ3-ioda-1,7,9-triazabicyclo[4.3.0]nona-2,4,6,8-tetraene.

Molecular Properties

Compound Name4-methoxy-8λ3-ioda-1,7,9-triazabicyclo[4.3.0]nona-2,4,6,8-tetraene
PubChem CID177238249
Molecular FormulaC6H6IN3O
Molecular Weight263.04 g/mol
Exact Mass262.96
IUPAC Name4-methoxy-8λ3-ioda-1,7,9-triazabicyclo[4.3.0]nona-2,4,6,8-tetraene
SMILESCOC1=CC2=NI=NN2C=C1
InChIInChI=1S/C6H6IN3O/c1-11-5-2-3-10-6(4-5)8-7-9-10/h2-4H,1H3
InChIKeyNLDRSIIIWXUKAA-UHFFFAOYSA-N
XLogP1.74
TPSA37.19 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500263.04
LogP ≤ 51.74
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-methoxy-8λ3-ioda-1,7,9-triazabicyclo[4.3.0]nona-2,4,6,8-tetraene?
The IUPAC name of 4-methoxy-8λ3-ioda-1,7,9-triazabicyclo[4.3.0]nona-2,4,6,8-tetraene (CID 177238249) is 4-methoxy-8λ3-ioda-1,7,9-triazabicyclo[4.3.0]nona-2,4,6,8-tetraene.
What is the SMILES notation for 4-methoxy-8λ3-ioda-1,7,9-triazabicyclo[4.3.0]nona-2,4,6,8-tetraene?
The canonical SMILES for 4-methoxy-8λ3-ioda-1,7,9-triazabicyclo[4.3.0]nona-2,4,6,8-tetraene is COC1=CC2=NI=NN2C=C1.
What is the InChIKey of 4-methoxy-8λ3-ioda-1,7,9-triazabicyclo[4.3.0]nona-2,4,6,8-tetraene?
The InChIKey is NLDRSIIIWXUKAA-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H6IN3O/c1-11-5-2-3-10-6(4-5)8-7-9-10/h2-4H,1H3.
What are the key properties of 4-methoxy-8λ3-ioda-1,7,9-triazabicyclo[4.3.0]nona-2,4,6,8-tetraene?
4-methoxy-8λ3-ioda-1,7,9-triazabicyclo[4.3.0]nona-2,4,6,8-tetraene has a molecular weight of 263.04 g/mol, XLogP of 1.74, 1 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-methoxy-8λ3-ioda-1,7,9-triazabicyclo[4.3.0]nona-2,4,6,8-tetraene is sourced from PubChem (CID 177238249), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).