9-benzyl-7λ3-ioda-8,9-diazabicyclo[4.3.0]nona-1,3,5,7-tetraene

C13H11IN2 — CID 87667967

IUPAC9-benzyl-7λ3-ioda-8,9-diazabicyclo[4.3.0]nona-1,3,5,7-tetraene
SMILESc1ccc(CN2N=Ic3ccccc32)cc1
InChIInChI=1S/C13H11IN2/c1-2-6-11(7-3-1)10-16-13-9-5-4-8-12(13)14-15-16/h1-9H,10H2
InChIKeySZELZJULMUAYDE-UHFFFAOYSA-N
MW322.15 g/mol
LogP3.95
Rot. Bonds2

About 9-benzyl-7λ3-ioda-8,9-diazabicyclo[4.3.0]nona-1,3,5,7-tetraene

9-benzyl-7λ3-ioda-8,9-diazabicyclo[4.3.0]nona-1,3,5,7-tetraene (PubChem CID 87667967) has the molecular formula C13H11IN2 and a molecular weight of 322.15 g/mol. Its IUPAC name is 9-benzyl-7λ3-ioda-8,9-diazabicyclo[4.3.0]nona-1,3,5,7-tetraene.

Molecular Properties

Compound Name9-benzyl-7λ3-ioda-8,9-diazabicyclo[4.3.0]nona-1,3,5,7-tetraene
PubChem CID87667967
Molecular FormulaC13H11IN2
Molecular Weight322.15 g/mol
Exact Mass322.00
IUPAC Name9-benzyl-7λ3-ioda-8,9-diazabicyclo[4.3.0]nona-1,3,5,7-tetraene
SMILESc1ccc(CN2N=Ic3ccccc32)cc1
InChIInChI=1S/C13H11IN2/c1-2-6-11(7-3-1)10-16-13-9-5-4-8-12(13)14-15-16/h1-9H,10H2
InChIKeySZELZJULMUAYDE-UHFFFAOYSA-N
XLogP3.95
TPSA15.60 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500322.15
LogP ≤ 53.95
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

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CID 21409567
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(3R,4R)-1-benzyl-3,4-bis(chloromethyl)pyrrolidine
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CID 173452029
CID 173452029
1-benzyl-4,5-dichloro-6-methylidenepyridazine
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1,4,7,10-tetrabenzyl-1,4,7,10-tetrazacyclododecane
CID 160853215
1-benzyl-2-chloroimidazole
CID 11629752
hafnium;2-phenylethylbenzene
CID 173109801
1-benzyl-2,5-dichloropyrrole
CID 12713084
chloromethylbenzene;1,2-dichloroethane
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1-benzyl-5-chloropyrazole-4-carbaldehyde
CID 112756362

Frequently Asked Questions

What is the IUPAC name of 9-benzyl-7λ3-ioda-8,9-diazabicyclo[4.3.0]nona-1,3,5,7-tetraene?
The IUPAC name of 9-benzyl-7λ3-ioda-8,9-diazabicyclo[4.3.0]nona-1,3,5,7-tetraene (CID 87667967) is 9-benzyl-7λ3-ioda-8,9-diazabicyclo[4.3.0]nona-1,3,5,7-tetraene.
What is the SMILES notation for 9-benzyl-7λ3-ioda-8,9-diazabicyclo[4.3.0]nona-1,3,5,7-tetraene?
The canonical SMILES for 9-benzyl-7λ3-ioda-8,9-diazabicyclo[4.3.0]nona-1,3,5,7-tetraene is c1ccc(CN2N=Ic3ccccc32)cc1.
What is the InChIKey of 9-benzyl-7λ3-ioda-8,9-diazabicyclo[4.3.0]nona-1,3,5,7-tetraene?
The InChIKey is SZELZJULMUAYDE-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H11IN2/c1-2-6-11(7-3-1)10-16-13-9-5-4-8-12(13)14-15-16/h1-9H,10H2.
What are the key properties of 9-benzyl-7λ3-ioda-8,9-diazabicyclo[4.3.0]nona-1,3,5,7-tetraene?
9-benzyl-7λ3-ioda-8,9-diazabicyclo[4.3.0]nona-1,3,5,7-tetraene has a molecular weight of 322.15 g/mol, XLogP of 3.95, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 9-benzyl-7λ3-ioda-8,9-diazabicyclo[4.3.0]nona-1,3,5,7-tetraene is sourced from PubChem (CID 87667967), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).