(5E)-7-oxa-1,6-diazabicyclo[6.2.2]dodec-5-en-5-amine

C9H17N3O — CID 130383392

IUPAC(5E)-7-oxa-1,6-diazabicyclo[6.2.2]dodec-5-en-5-amine
SMILESN/C1=N/OC2CCN(CCC1)CC2
InChIInChI=1S/C9H17N3O/c10-9-2-1-5-12-6-3-8(4-7-12)13-11-9/h8H,1-7H2,(H2,10,11)
InChIKeyMNFTWJXOCTXROI-UHFFFAOYSA-N
MW183.25 g/mol
LogP0.53
Rot. Bonds

About (5E)-7-oxa-1,6-diazabicyclo[6.2.2]dodec-5-en-5-amine

(5E)-7-oxa-1,6-diazabicyclo[6.2.2]dodec-5-en-5-amine (PubChem CID 130383392) has the molecular formula C9H17N3O and a molecular weight of 183.25 g/mol. Its IUPAC name is (5E)-7-oxa-1,6-diazabicyclo[6.2.2]dodec-5-en-5-amine.

Molecular Properties

Compound Name(5E)-7-oxa-1,6-diazabicyclo[6.2.2]dodec-5-en-5-amine
PubChem CID130383392
Molecular FormulaC9H17N3O
Molecular Weight183.25 g/mol
Exact Mass183.14
IUPAC Name(5E)-7-oxa-1,6-diazabicyclo[6.2.2]dodec-5-en-5-amine
SMILESN/C1=N/OC2CCN(CCC1)CC2
InChIInChI=1S/C9H17N3O/c10-9-2-1-5-12-6-3-8(4-7-12)13-11-9/h8H,1-7H2,(H2,10,11)
InChIKeyMNFTWJXOCTXROI-UHFFFAOYSA-N
XLogP0.53
TPSA50.85 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500183.25
LogP ≤ 50.53
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of (5E)-7-oxa-1,6-diazabicyclo[6.2.2]dodec-5-en-5-amine?
The IUPAC name of (5E)-7-oxa-1,6-diazabicyclo[6.2.2]dodec-5-en-5-amine (CID 130383392) is (5E)-7-oxa-1,6-diazabicyclo[6.2.2]dodec-5-en-5-amine.
What is the SMILES notation for (5E)-7-oxa-1,6-diazabicyclo[6.2.2]dodec-5-en-5-amine?
The canonical SMILES for (5E)-7-oxa-1,6-diazabicyclo[6.2.2]dodec-5-en-5-amine is N/C1=N/OC2CCN(CCC1)CC2.
What is the InChIKey of (5E)-7-oxa-1,6-diazabicyclo[6.2.2]dodec-5-en-5-amine?
The InChIKey is MNFTWJXOCTXROI-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H17N3O/c10-9-2-1-5-12-6-3-8(4-7-12)13-11-9/h8H,1-7H2,(H2,10,11).
What are the key properties of (5E)-7-oxa-1,6-diazabicyclo[6.2.2]dodec-5-en-5-amine?
(5E)-7-oxa-1,6-diazabicyclo[6.2.2]dodec-5-en-5-amine has a molecular weight of 183.25 g/mol, XLogP of 0.53, 0 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (5E)-7-oxa-1,6-diazabicyclo[6.2.2]dodec-5-en-5-amine is sourced from PubChem (CID 130383392), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).