7-oxabicyclo[2.2.1]heptane-2,5-diamine

C6H12N2O — CID 21301279

IUPAC7-oxabicyclo[2.2.1]heptane-2,5-diamine
SMILESNC1CC2OC1CC2N
InChIInChI=1S/C6H12N2O/c7-3-1-5-4(8)2-6(3)9-5/h3-6H,1-2,7-8H2
InChIKeyAIOBTHWUBYEDKK-UHFFFAOYSA-N
MW128.17 g/mol
LogP-0.80
Rot. Bonds

About 7-oxabicyclo[2.2.1]heptane-2,5-diamine

7-oxabicyclo[2.2.1]heptane-2,5-diamine (PubChem CID 21301279) has the molecular formula C6H12N2O and a molecular weight of 128.17 g/mol. Its IUPAC name is 7-oxabicyclo[2.2.1]heptane-2,5-diamine.

Molecular Properties

Compound Name7-oxabicyclo[2.2.1]heptane-2,5-diamine
PubChem CID21301279
Molecular FormulaC6H12N2O
Molecular Weight128.17 g/mol
Exact Mass128.09
IUPAC Name7-oxabicyclo[2.2.1]heptane-2,5-diamine
SMILESNC1CC2OC1CC2N
InChIInChI=1S/C6H12N2O/c7-3-1-5-4(8)2-6(3)9-5/h3-6H,1-2,7-8H2
InChIKeyAIOBTHWUBYEDKK-UHFFFAOYSA-N
XLogP-0.80
TPSA61.27 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms9
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500128.17
LogP ≤ 5-0.80
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 7-oxabicyclo[2.2.1]heptane-2,5-diamine?
The IUPAC name of 7-oxabicyclo[2.2.1]heptane-2,5-diamine (CID 21301279) is 7-oxabicyclo[2.2.1]heptane-2,5-diamine.
What is the SMILES notation for 7-oxabicyclo[2.2.1]heptane-2,5-diamine?
The canonical SMILES for 7-oxabicyclo[2.2.1]heptane-2,5-diamine is NC1CC2OC1CC2N.
What is the InChIKey of 7-oxabicyclo[2.2.1]heptane-2,5-diamine?
The InChIKey is AIOBTHWUBYEDKK-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H12N2O/c7-3-1-5-4(8)2-6(3)9-5/h3-6H,1-2,7-8H2.
What are the key properties of 7-oxabicyclo[2.2.1]heptane-2,5-diamine?
7-oxabicyclo[2.2.1]heptane-2,5-diamine has a molecular weight of 128.17 g/mol, XLogP of -0.80, 0 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 7-oxabicyclo[2.2.1]heptane-2,5-diamine is sourced from PubChem (CID 21301279), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).