5-N-cyclopropyl-9-methyl-8λ3-ioda-2,4,7,9-tetrazabicyclo[4.3.0]nona-1,3,5,7-tetraene-3,5-diamine

C8H11IN6 — CID 163794703

IUPAC5-N-cyclopropyl-9-methyl-8λ3-ioda-2,4,7,9-tetrazabicyclo[4.3.0]nona-1,3,5,7-tetraene-3,5-diamine
SMILESCN1I=Nc2c(NC3CC3)nc(N)nc21
InChIInChI=1S/C8H11IN6/c1-15-7-5(14-9-15)6(11-4-2-3-4)12-8(10)13-7/h4H,2-3H2,1H3,(H3,10,11,12,13)
InChIKeyMZTTZEPTTFRIHG-UHFFFAOYSA-N
MW318.12 g/mol
LogP1.78
Rot. Bonds2

About 5-N-cyclopropyl-9-methyl-8λ3-ioda-2,4,7,9-tetrazabicyclo[4.3.0]nona-1,3,5,7-tetraene-3,5-diamine

5-N-cyclopropyl-9-methyl-8λ3-ioda-2,4,7,9-tetrazabicyclo[4.3.0]nona-1,3,5,7-tetraene-3,5-diamine (PubChem CID 163794703) has the molecular formula C8H11IN6 and a molecular weight of 318.12 g/mol. Its IUPAC name is 5-N-cyclopropyl-9-methyl-8λ3-ioda-2,4,7,9-tetrazabicyclo[4.3.0]nona-1,3,5,7-tetraene-3,5-diamine.

Molecular Properties

Compound Name5-N-cyclopropyl-9-methyl-8λ3-ioda-2,4,7,9-tetrazabicyclo[4.3.0]nona-1,3,5,7-tetraene-3,5-diamine
PubChem CID163794703
Molecular FormulaC8H11IN6
Molecular Weight318.12 g/mol
Exact Mass318.01
IUPAC Name5-N-cyclopropyl-9-methyl-8λ3-ioda-2,4,7,9-tetrazabicyclo[4.3.0]nona-1,3,5,7-tetraene-3,5-diamine
SMILESCN1I=Nc2c(NC3CC3)nc(N)nc21
InChIInChI=1S/C8H11IN6/c1-15-7-5(14-9-15)6(11-4-2-3-4)12-8(10)13-7/h4H,2-3H2,1H3,(H3,10,11,12,13)
InChIKeyMZTTZEPTTFRIHG-UHFFFAOYSA-N
XLogP1.78
TPSA79.43 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500318.12
LogP ≤ 51.78
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 5-N-cyclopropyl-9-methyl-8λ3-ioda-2,4,7,9-tetrazabicyclo[4.3.0]nona-1,3,5,7-tetraene-3,5-diamine?
The IUPAC name of 5-N-cyclopropyl-9-methyl-8λ3-ioda-2,4,7,9-tetrazabicyclo[4.3.0]nona-1,3,5,7-tetraene-3,5-diamine (CID 163794703) is 5-N-cyclopropyl-9-methyl-8λ3-ioda-2,4,7,9-tetrazabicyclo[4.3.0]nona-1,3,5,7-tetraene-3,5-diamine.
What is the SMILES notation for 5-N-cyclopropyl-9-methyl-8λ3-ioda-2,4,7,9-tetrazabicyclo[4.3.0]nona-1,3,5,7-tetraene-3,5-diamine?
The canonical SMILES for 5-N-cyclopropyl-9-methyl-8λ3-ioda-2,4,7,9-tetrazabicyclo[4.3.0]nona-1,3,5,7-tetraene-3,5-diamine is CN1I=Nc2c(NC3CC3)nc(N)nc21.
What is the InChIKey of 5-N-cyclopropyl-9-methyl-8λ3-ioda-2,4,7,9-tetrazabicyclo[4.3.0]nona-1,3,5,7-tetraene-3,5-diamine?
The InChIKey is MZTTZEPTTFRIHG-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H11IN6/c1-15-7-5(14-9-15)6(11-4-2-3-4)12-8(10)13-7/h4H,2-3H2,1H3,(H3,10,11,12,13).
What are the key properties of 5-N-cyclopropyl-9-methyl-8λ3-ioda-2,4,7,9-tetrazabicyclo[4.3.0]nona-1,3,5,7-tetraene-3,5-diamine?
5-N-cyclopropyl-9-methyl-8λ3-ioda-2,4,7,9-tetrazabicyclo[4.3.0]nona-1,3,5,7-tetraene-3,5-diamine has a molecular weight of 318.12 g/mol, XLogP of 1.78, 2 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-N-cyclopropyl-9-methyl-8λ3-ioda-2,4,7,9-tetrazabicyclo[4.3.0]nona-1,3,5,7-tetraene-3,5-diamine is sourced from PubChem (CID 163794703), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).