8-methyl-2λ3-ioda-1,3,7,9-tetrazabicyclo[4.3.0]nona-2,4,6,8-tetraene

C5H5IN4 — CID 163625271

IUPAC8-methyl-2λ3-ioda-1,3,7,9-tetrazabicyclo[4.3.0]nona-2,4,6,8-tetraene
SMILESCc1nc2n(n1)I=NC=C2
InChIInChI=1S/C5H5IN4/c1-4-8-5-2-3-7-6-10(5)9-4/h2-3H,1H3
InChIKeyHRMBULVKBAIAPZ-UHFFFAOYSA-N
MW248.03 g/mol
LogP1.49
Rot. Bonds

About 8-methyl-2λ3-ioda-1,3,7,9-tetrazabicyclo[4.3.0]nona-2,4,6,8-tetraene

8-methyl-2λ3-ioda-1,3,7,9-tetrazabicyclo[4.3.0]nona-2,4,6,8-tetraene (PubChem CID 163625271) has the molecular formula C5H5IN4 and a molecular weight of 248.03 g/mol. Its IUPAC name is 8-methyl-2λ3-ioda-1,3,7,9-tetrazabicyclo[4.3.0]nona-2,4,6,8-tetraene.

Molecular Properties

Compound Name8-methyl-2λ3-ioda-1,3,7,9-tetrazabicyclo[4.3.0]nona-2,4,6,8-tetraene
PubChem CID163625271
Molecular FormulaC5H5IN4
Molecular Weight248.03 g/mol
Exact Mass247.96
IUPAC Name8-methyl-2λ3-ioda-1,3,7,9-tetrazabicyclo[4.3.0]nona-2,4,6,8-tetraene
SMILESCc1nc2n(n1)I=NC=C2
InChIInChI=1S/C5H5IN4/c1-4-8-5-2-3-7-6-10(5)9-4/h2-3H,1H3
InChIKeyHRMBULVKBAIAPZ-UHFFFAOYSA-N
XLogP1.49
TPSA43.07 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500248.03
LogP ≤ 51.49
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

1,5-Bis(ethenyl)-3-methyl-1,2,4-triazole
CID 70225297
carbanide;2-methyl-5H-[1,2,4]triazolo[1,5-c]pyrimidin-5-ide;tungsten(2+);yttrium
CID 91865803
9-Methyl-1,4,8,10-tetrazabicyclo[5.3.0]deca-2,4,5,7,9-pentaene
CID 126658836
N-[(Z)-2-(2,5-dimethyl-1,2,4-triazol-3-yl)ethenyl]methanimine
CID 126658881
1,5-Bis(ethenyl)-3-methyl-1,2,4-triazole;ethane
CID 144069583
3,4-Bis(ethenyl)-5-methyl-1,2,4-triazole;ethane
CID 145001584
3,4-Bis(ethenyl)-5-methyl-1,2,4-triazole
CID 145001585

Frequently Asked Questions

What is the IUPAC name of 8-methyl-2λ3-ioda-1,3,7,9-tetrazabicyclo[4.3.0]nona-2,4,6,8-tetraene?
The IUPAC name of 8-methyl-2λ3-ioda-1,3,7,9-tetrazabicyclo[4.3.0]nona-2,4,6,8-tetraene (CID 163625271) is 8-methyl-2λ3-ioda-1,3,7,9-tetrazabicyclo[4.3.0]nona-2,4,6,8-tetraene.
What is the SMILES notation for 8-methyl-2λ3-ioda-1,3,7,9-tetrazabicyclo[4.3.0]nona-2,4,6,8-tetraene?
The canonical SMILES for 8-methyl-2λ3-ioda-1,3,7,9-tetrazabicyclo[4.3.0]nona-2,4,6,8-tetraene is Cc1nc2n(n1)I=NC=C2.
What is the InChIKey of 8-methyl-2λ3-ioda-1,3,7,9-tetrazabicyclo[4.3.0]nona-2,4,6,8-tetraene?
The InChIKey is HRMBULVKBAIAPZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C5H5IN4/c1-4-8-5-2-3-7-6-10(5)9-4/h2-3H,1H3.
What are the key properties of 8-methyl-2λ3-ioda-1,3,7,9-tetrazabicyclo[4.3.0]nona-2,4,6,8-tetraene?
8-methyl-2λ3-ioda-1,3,7,9-tetrazabicyclo[4.3.0]nona-2,4,6,8-tetraene has a molecular weight of 248.03 g/mol, XLogP of 1.49, 0 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 8-methyl-2λ3-ioda-1,3,7,9-tetrazabicyclo[4.3.0]nona-2,4,6,8-tetraene is sourced from PubChem (CID 163625271), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).