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

C7H9IN4 — CID 165134611

IUPAC8-propan-2-yl-3λ3-ioda-1,2,7,9-tetrazabicyclo[4.3.0]nona-2,4,6,8-tetraene
SMILESCC(C)c1nc2n(n1)N=IC=C2
InChIInChI=1S/C7H9IN4/c1-5(2)7-9-6-3-4-8-11-12(6)10-7/h3-5H,1-2H3
InChIKeyBDMYWIGXHNBHFQ-UHFFFAOYSA-N
MW276.08 g/mol
LogP2.30
Rot. Bonds1

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

8-propan-2-yl-3λ3-ioda-1,2,7,9-tetrazabicyclo[4.3.0]nona-2,4,6,8-tetraene (PubChem CID 165134611) has the molecular formula C7H9IN4 and a molecular weight of 276.08 g/mol. Its IUPAC name is 8-propan-2-yl-3λ3-ioda-1,2,7,9-tetrazabicyclo[4.3.0]nona-2,4,6,8-tetraene.

Molecular Properties

Compound Name8-propan-2-yl-3λ3-ioda-1,2,7,9-tetrazabicyclo[4.3.0]nona-2,4,6,8-tetraene
PubChem CID165134611
Molecular FormulaC7H9IN4
Molecular Weight276.08 g/mol
Exact Mass275.99
IUPAC Name8-propan-2-yl-3λ3-ioda-1,2,7,9-tetrazabicyclo[4.3.0]nona-2,4,6,8-tetraene
SMILESCC(C)c1nc2n(n1)N=IC=C2
InChIInChI=1S/C7H9IN4/c1-5(2)7-9-6-3-4-8-11-12(6)10-7/h3-5H,1-2H3
InChIKeyBDMYWIGXHNBHFQ-UHFFFAOYSA-N
XLogP2.30
TPSA43.07 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500276.08
LogP ≤ 52.30
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

N-[3-propan-2-yl-5-[(Z)-prop-1-enyl]-1,2,4-triazol-4-yl]methanimine
CID 146262226
N-(3-ethenyl-5-ethyl-1,2,4-triazol-4-yl)methanimine
CID 163874071
ethane;N-(5-ethenyl-3-propan-2-yl-1,2,4-triazol-1-yl)methanimine
CID 165134602
N-(5-ethenyl-3-propan-2-yl-1,2,4-triazol-1-yl)methanimine
CID 165134603

Frequently Asked Questions

What is the IUPAC name of 8-propan-2-yl-3λ3-ioda-1,2,7,9-tetrazabicyclo[4.3.0]nona-2,4,6,8-tetraene?
The IUPAC name of 8-propan-2-yl-3λ3-ioda-1,2,7,9-tetrazabicyclo[4.3.0]nona-2,4,6,8-tetraene (CID 165134611) is 8-propan-2-yl-3λ3-ioda-1,2,7,9-tetrazabicyclo[4.3.0]nona-2,4,6,8-tetraene.
What is the SMILES notation for 8-propan-2-yl-3λ3-ioda-1,2,7,9-tetrazabicyclo[4.3.0]nona-2,4,6,8-tetraene?
The canonical SMILES for 8-propan-2-yl-3λ3-ioda-1,2,7,9-tetrazabicyclo[4.3.0]nona-2,4,6,8-tetraene is CC(C)c1nc2n(n1)N=IC=C2.
What is the InChIKey of 8-propan-2-yl-3λ3-ioda-1,2,7,9-tetrazabicyclo[4.3.0]nona-2,4,6,8-tetraene?
The InChIKey is BDMYWIGXHNBHFQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H9IN4/c1-5(2)7-9-6-3-4-8-11-12(6)10-7/h3-5H,1-2H3.
What are the key properties of 8-propan-2-yl-3λ3-ioda-1,2,7,9-tetrazabicyclo[4.3.0]nona-2,4,6,8-tetraene?
8-propan-2-yl-3λ3-ioda-1,2,7,9-tetrazabicyclo[4.3.0]nona-2,4,6,8-tetraene has a molecular weight of 276.08 g/mol, XLogP of 2.30, 1 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 8-propan-2-yl-3λ3-ioda-1,2,7,9-tetrazabicyclo[4.3.0]nona-2,4,6,8-tetraene is sourced from PubChem (CID 165134611), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).