3λ3-ioda-2,9-diazabicyclo[4.3.0]nona-1,3,5,7-tetraene

C6H5IN2 — CID 154471661

IUPAC3λ3-ioda-2,9-diazabicyclo[4.3.0]nona-1,3,5,7-tetraene
SMILESC1=IN=c2[nH]ccc2=C1
InChIInChI=1S/C6H5IN2/c1-3-7-9-6-5(1)2-4-8-6/h1-4H,(H,8,9)
InChIKeyNVRCOAIRPNSBLG-UHFFFAOYSA-N
MW232.02 g/mol
LogP0.12
Rot. Bonds

About 3λ3-ioda-2,9-diazabicyclo[4.3.0]nona-1,3,5,7-tetraene

3λ3-ioda-2,9-diazabicyclo[4.3.0]nona-1,3,5,7-tetraene (PubChem CID 154471661) has the molecular formula C6H5IN2 and a molecular weight of 232.02 g/mol. Its IUPAC name is 3λ3-ioda-2,9-diazabicyclo[4.3.0]nona-1,3,5,7-tetraene.

Molecular Properties

Compound Name3λ3-ioda-2,9-diazabicyclo[4.3.0]nona-1,3,5,7-tetraene
PubChem CID154471661
Molecular FormulaC6H5IN2
Molecular Weight232.02 g/mol
Exact Mass231.95
IUPAC Name3λ3-ioda-2,9-diazabicyclo[4.3.0]nona-1,3,5,7-tetraene
SMILESC1=IN=c2[nH]ccc2=C1
InChIInChI=1S/C6H5IN2/c1-3-7-9-6-5(1)2-4-8-6/h1-4H,(H,8,9)
InChIKeyNVRCOAIRPNSBLG-UHFFFAOYSA-N
XLogP0.12
TPSA28.15 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds
Heavy Atoms9
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500232.02
LogP ≤ 50.12
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3λ3-ioda-2,9-diazabicyclo[4.3.0]nona-1,3,5,7-tetraene?
The IUPAC name of 3λ3-ioda-2,9-diazabicyclo[4.3.0]nona-1,3,5,7-tetraene (CID 154471661) is 3λ3-ioda-2,9-diazabicyclo[4.3.0]nona-1,3,5,7-tetraene.
What is the SMILES notation for 3λ3-ioda-2,9-diazabicyclo[4.3.0]nona-1,3,5,7-tetraene?
The canonical SMILES for 3λ3-ioda-2,9-diazabicyclo[4.3.0]nona-1,3,5,7-tetraene is C1=IN=c2[nH]ccc2=C1.
What is the InChIKey of 3λ3-ioda-2,9-diazabicyclo[4.3.0]nona-1,3,5,7-tetraene?
The InChIKey is NVRCOAIRPNSBLG-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H5IN2/c1-3-7-9-6-5(1)2-4-8-6/h1-4H,(H,8,9).
What are the key properties of 3λ3-ioda-2,9-diazabicyclo[4.3.0]nona-1,3,5,7-tetraene?
3λ3-ioda-2,9-diazabicyclo[4.3.0]nona-1,3,5,7-tetraene has a molecular weight of 232.02 g/mol, XLogP of 0.12, 0 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 3λ3-ioda-2,9-diazabicyclo[4.3.0]nona-1,3,5,7-tetraene is sourced from PubChem (CID 154471661), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).