4-azatricyclo[4.1.0.01,3]heptane

C6H9N — CID 67976418

IUPAC4-azatricyclo[4.1.0.01,3]heptane
SMILESC1NC2CC23CC13
InChIInChI=1S/C6H9N/c1-4-3-7-5-2-6(1,4)5/h4-5,7H,1-3H2
InChIKeyMDXPLBBPICMCKT-UHFFFAOYSA-N
MW95.15 g/mol
LogP0.37
Rot. Bonds

About 4-azatricyclo[4.1.0.01,3]heptane

4-azatricyclo[4.1.0.01,3]heptane (PubChem CID 67976418) has the molecular formula C6H9N and a molecular weight of 95.15 g/mol. Its IUPAC name is 4-azatricyclo[4.1.0.01,3]heptane.

Molecular Properties

Compound Name4-azatricyclo[4.1.0.01,3]heptane
PubChem CID67976418
Molecular FormulaC6H9N
Molecular Weight95.15 g/mol
Exact Mass95.07
IUPAC Name4-azatricyclo[4.1.0.01,3]heptane
SMILESC1NC2CC23CC13
InChIInChI=1S/C6H9N/c1-4-3-7-5-2-6(1,4)5/h4-5,7H,1-3H2
InChIKeyMDXPLBBPICMCKT-UHFFFAOYSA-N
XLogP0.37
TPSA12.03 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds
Heavy Atoms7
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 50095.15
LogP ≤ 50.37
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

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Frequently Asked Questions

What is the IUPAC name of 4-azatricyclo[4.1.0.01,3]heptane?
The IUPAC name of 4-azatricyclo[4.1.0.01,3]heptane (CID 67976418) is 4-azatricyclo[4.1.0.01,3]heptane.
What is the SMILES notation for 4-azatricyclo[4.1.0.01,3]heptane?
The canonical SMILES for 4-azatricyclo[4.1.0.01,3]heptane is C1NC2CC23CC13.
What is the InChIKey of 4-azatricyclo[4.1.0.01,3]heptane?
The InChIKey is MDXPLBBPICMCKT-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H9N/c1-4-3-7-5-2-6(1,4)5/h4-5,7H,1-3H2.
What are the key properties of 4-azatricyclo[4.1.0.01,3]heptane?
4-azatricyclo[4.1.0.01,3]heptane has a molecular weight of 95.15 g/mol, XLogP of 0.37, 0 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 4-azatricyclo[4.1.0.01,3]heptane is sourced from PubChem (CID 67976418), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).