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

C6H4BrIN2 — CID 177253547

IUPAC4-bromo-9λ3-ioda-1,7-diazabicyclo[4.3.0]nona-2,4,6,8-tetraene
SMILESBrC1=CC2=NC=IN2C=C1
InChIInChI=1S/C6H4BrIN2/c7-5-1-2-10-6(3-5)9-4-8-10/h1-4H
InChIKeyUOQUKHJPOJIXGO-UHFFFAOYSA-N
MW310.92 g/mol
LogP2.15
Rot. Bonds

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

4-bromo-9λ3-ioda-1,7-diazabicyclo[4.3.0]nona-2,4,6,8-tetraene (PubChem CID 177253547) has the molecular formula C6H4BrIN2 and a molecular weight of 310.92 g/mol. Its IUPAC name is 4-bromo-9λ3-ioda-1,7-diazabicyclo[4.3.0]nona-2,4,6,8-tetraene.

Molecular Properties

Compound Name4-bromo-9λ3-ioda-1,7-diazabicyclo[4.3.0]nona-2,4,6,8-tetraene
PubChem CID177253547
Molecular FormulaC6H4BrIN2
Molecular Weight310.92 g/mol
Exact Mass309.86
IUPAC Name4-bromo-9λ3-ioda-1,7-diazabicyclo[4.3.0]nona-2,4,6,8-tetraene
SMILESBrC1=CC2=NC=IN2C=C1
InChIInChI=1S/C6H4BrIN2/c7-5-1-2-10-6(3-5)9-4-8-10/h1-4H
InChIKeyUOQUKHJPOJIXGO-UHFFFAOYSA-N
XLogP2.15
TPSA15.60 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500310.92
LogP ≤ 52.15
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

2-bromo-2H-imidazo[1,2-a]pyridin-4-ium
CID 58368928
7-Bromo-2,3-dihydroimidazo[1,2-a]pyridine
CID 89128506
9lambda3-Ioda-1,7-diazabicyclo[4.3.0]nona-2,4,6,8-tetraene
CID 142719697
4-Chloro-9lambda3-ioda-1,7-diazabicyclo[4.3.0]nona-2,4,6,8-tetraene
CID 142726040

Frequently Asked Questions

What is the IUPAC name of 4-bromo-9λ3-ioda-1,7-diazabicyclo[4.3.0]nona-2,4,6,8-tetraene?
The IUPAC name of 4-bromo-9λ3-ioda-1,7-diazabicyclo[4.3.0]nona-2,4,6,8-tetraene (CID 177253547) is 4-bromo-9λ3-ioda-1,7-diazabicyclo[4.3.0]nona-2,4,6,8-tetraene.
What is the SMILES notation for 4-bromo-9λ3-ioda-1,7-diazabicyclo[4.3.0]nona-2,4,6,8-tetraene?
The canonical SMILES for 4-bromo-9λ3-ioda-1,7-diazabicyclo[4.3.0]nona-2,4,6,8-tetraene is BrC1=CC2=NC=IN2C=C1.
What is the InChIKey of 4-bromo-9λ3-ioda-1,7-diazabicyclo[4.3.0]nona-2,4,6,8-tetraene?
The InChIKey is UOQUKHJPOJIXGO-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H4BrIN2/c7-5-1-2-10-6(3-5)9-4-8-10/h1-4H.
What are the key properties of 4-bromo-9λ3-ioda-1,7-diazabicyclo[4.3.0]nona-2,4,6,8-tetraene?
4-bromo-9λ3-ioda-1,7-diazabicyclo[4.3.0]nona-2,4,6,8-tetraene has a molecular weight of 310.92 g/mol, XLogP of 2.15, 0 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-bromo-9λ3-ioda-1,7-diazabicyclo[4.3.0]nona-2,4,6,8-tetraene is sourced from PubChem (CID 177253547), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).