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

C6H5IN2 — CID 142719697

IUPAC9λ3-ioda-1,7-diazabicyclo[4.3.0]nona-2,4,6,8-tetraene
SMILESC1=CC2=NC=IN2C=C1
InChIInChI=1S/C6H5IN2/c1-2-4-9-6(3-1)8-5-7-9/h1-5H
InChIKeyRDBHPGOPWACCFD-UHFFFAOYSA-N
MW232.02 g/mol
LogP1.43
Rot. Bonds

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

9λ3-ioda-1,7-diazabicyclo[4.3.0]nona-2,4,6,8-tetraene (PubChem CID 142719697) has the molecular formula C6H5IN2 and a molecular weight of 232.02 g/mol. Its IUPAC name is 9λ3-ioda-1,7-diazabicyclo[4.3.0]nona-2,4,6,8-tetraene.

Molecular Properties

Compound Name9λ3-ioda-1,7-diazabicyclo[4.3.0]nona-2,4,6,8-tetraene
PubChem CID142719697
Molecular FormulaC6H5IN2
Molecular Weight232.02 g/mol
Exact Mass231.95
IUPAC Name9λ3-ioda-1,7-diazabicyclo[4.3.0]nona-2,4,6,8-tetraene
SMILESC1=CC2=NC=IN2C=C1
InChIInChI=1S/C6H5IN2/c1-2-4-9-6(3-1)8-5-7-9/h1-5H
InChIKeyRDBHPGOPWACCFD-UHFFFAOYSA-N
XLogP1.43
TPSA15.60 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms9
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500232.02
LogP ≤ 51.43
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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Related Compounds

2H-imidazo[1,2-a]pyridin-4-ium
CID 23565484
4-Ethenyl-7-fluoroimidazo[1,2-a]pyridin-4-ium
CID 69092720
2H-[1,2,4]Thiadiazolo[2,3-a]pyridine-2-thione
CID 12408041
carbanide;2H-imidazo[1,2-a]pyridin-2-ide;tungsten(2+)
CID 20657835
2H-imidazo[1,2-a]pyridin-2-ide;propane;yttrium
CID 58547316
3-Iodo-2-methylideneimidazo[1,2-a]pyridin-4-ium
CID 59176823
2H-[1,2,4]thiadiazolo[2,3-a]pyridine
CID 85773245
4-Methylimidazo[1,2-a]pyridin-4-ium
CID 123297429
2H-[1,2,4]triazolo[1,5-a]pyridin-4-ium
CID 123465064
4-Chloro-9lambda3-ioda-1,7-diazabicyclo[4.3.0]nona-2,4,6,8-tetraene
CID 142726040
3-iodo-N,1-dimethylpyridin-2-imine
CID 167100786
6-Iodo-2,3-dihydroimidazo[1,2-a]pyridine
CID 167217293

Frequently Asked Questions

What is the IUPAC name of 9λ3-ioda-1,7-diazabicyclo[4.3.0]nona-2,4,6,8-tetraene?
The IUPAC name of 9λ3-ioda-1,7-diazabicyclo[4.3.0]nona-2,4,6,8-tetraene (CID 142719697) is 9λ3-ioda-1,7-diazabicyclo[4.3.0]nona-2,4,6,8-tetraene.
What is the SMILES notation for 9λ3-ioda-1,7-diazabicyclo[4.3.0]nona-2,4,6,8-tetraene?
The canonical SMILES for 9λ3-ioda-1,7-diazabicyclo[4.3.0]nona-2,4,6,8-tetraene is C1=CC2=NC=IN2C=C1.
What is the InChIKey of 9λ3-ioda-1,7-diazabicyclo[4.3.0]nona-2,4,6,8-tetraene?
The InChIKey is RDBHPGOPWACCFD-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H5IN2/c1-2-4-9-6(3-1)8-5-7-9/h1-5H.
What are the key properties of 9λ3-ioda-1,7-diazabicyclo[4.3.0]nona-2,4,6,8-tetraene?
9λ3-ioda-1,7-diazabicyclo[4.3.0]nona-2,4,6,8-tetraene has a molecular weight of 232.02 g/mol, XLogP of 1.43, 0 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 9λ3-ioda-1,7-diazabicyclo[4.3.0]nona-2,4,6,8-tetraene is sourced from PubChem (CID 142719697), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).