6-iodo-3-propan-2-yl-3,6-diazabicyclo[3.1.1]heptane

C8H15IN2 — CID 134434993

IUPAC6-iodo-3-propan-2-yl-3,6-diazabicyclo[3.1.1]heptane
SMILESCC(C)N1CC2CC(C1)N2I
InChIInChI=1S/C8H15IN2/c1-6(2)10-4-7-3-8(5-10)11(7)9/h6-8H,3-5H2,1-2H3
InChIKeySPHNQLULGLXFRW-UHFFFAOYSA-N
MW266.13 g/mol
LogP1.50
Rot. Bonds1

About 6-iodo-3-propan-2-yl-3,6-diazabicyclo[3.1.1]heptane

6-iodo-3-propan-2-yl-3,6-diazabicyclo[3.1.1]heptane (PubChem CID 134434993) has the molecular formula C8H15IN2 and a molecular weight of 266.13 g/mol. Its IUPAC name is 6-iodo-3-propan-2-yl-3,6-diazabicyclo[3.1.1]heptane.

Molecular Properties

Compound Name6-iodo-3-propan-2-yl-3,6-diazabicyclo[3.1.1]heptane
PubChem CID134434993
Molecular FormulaC8H15IN2
Molecular Weight266.13 g/mol
Exact Mass266.03
IUPAC Name6-iodo-3-propan-2-yl-3,6-diazabicyclo[3.1.1]heptane
SMILESCC(C)N1CC2CC(C1)N2I
InChIInChI=1S/C8H15IN2/c1-6(2)10-4-7-3-8(5-10)11(7)9/h6-8H,3-5H2,1-2H3
InChIKeySPHNQLULGLXFRW-UHFFFAOYSA-N
XLogP1.50
TPSA6.48 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500266.13
LogP ≤ 51.50
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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Frequently Asked Questions

What is the IUPAC name of 6-iodo-3-propan-2-yl-3,6-diazabicyclo[3.1.1]heptane?
The IUPAC name of 6-iodo-3-propan-2-yl-3,6-diazabicyclo[3.1.1]heptane (CID 134434993) is 6-iodo-3-propan-2-yl-3,6-diazabicyclo[3.1.1]heptane.
What is the SMILES notation for 6-iodo-3-propan-2-yl-3,6-diazabicyclo[3.1.1]heptane?
The canonical SMILES for 6-iodo-3-propan-2-yl-3,6-diazabicyclo[3.1.1]heptane is CC(C)N1CC2CC(C1)N2I.
What is the InChIKey of 6-iodo-3-propan-2-yl-3,6-diazabicyclo[3.1.1]heptane?
The InChIKey is SPHNQLULGLXFRW-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H15IN2/c1-6(2)10-4-7-3-8(5-10)11(7)9/h6-8H,3-5H2,1-2H3.
What are the key properties of 6-iodo-3-propan-2-yl-3,6-diazabicyclo[3.1.1]heptane?
6-iodo-3-propan-2-yl-3,6-diazabicyclo[3.1.1]heptane has a molecular weight of 266.13 g/mol, XLogP of 1.50, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 6-iodo-3-propan-2-yl-3,6-diazabicyclo[3.1.1]heptane is sourced from PubChem (CID 134434993), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).