8,8-dideuterio-1,3,5-triazacycloundeca-2,4,6,9,11-pentaene

C8H9N3 — CID 175900224

IUPAC8,8-dideuterio-1,3,5-triazacycloundeca-2,4,6,9,11-pentaene
SMILES[2H]C1([2H])C=C/C=N\C=N/C=N\C=C1
InChIInChI=1S/C8H9N3/c1-2-4-6-10-8-11-7-9-5-3-1/h1,3-8H,2H2/b3-1?,6-4?,9-5-,10-8-,11-7-/i2D2
InChIKeyFCXPCEHFNACTFJ-WKKUEBGCSA-N
MW149.19 g/mol
LogP1.59
Rot. Bonds

About 8,8-dideuterio-1,3,5-triazacycloundeca-2,4,6,9,11-pentaene

8,8-dideuterio-1,3,5-triazacycloundeca-2,4,6,9,11-pentaene (PubChem CID 175900224) has the molecular formula C8H9N3 and a molecular weight of 149.19 g/mol. Its IUPAC name is 8,8-dideuterio-1,3,5-triazacycloundeca-2,4,6,9,11-pentaene.

Molecular Properties

Compound Name8,8-dideuterio-1,3,5-triazacycloundeca-2,4,6,9,11-pentaene
PubChem CID175900224
Molecular FormulaC8H9N3
Molecular Weight149.19 g/mol
Exact Mass149.09
IUPAC Name8,8-dideuterio-1,3,5-triazacycloundeca-2,4,6,9,11-pentaene
SMILES[2H]C1([2H])C=C/C=N\C=N/C=N\C=C1
InChIInChI=1S/C8H9N3/c1-2-4-6-10-8-11-7-9-5-3-1/h1,3-8H,2H2/b3-1?,6-4?,9-5-,10-8-,11-7-/i2D2
InChIKeyFCXPCEHFNACTFJ-WKKUEBGCSA-N
XLogP1.59
TPSA37.08 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500149.19
LogP ≤ 51.59
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 8,8-dideuterio-1,3,5-triazacycloundeca-2,4,6,9,11-pentaene?
The IUPAC name of 8,8-dideuterio-1,3,5-triazacycloundeca-2,4,6,9,11-pentaene (CID 175900224) is 8,8-dideuterio-1,3,5-triazacycloundeca-2,4,6,9,11-pentaene.
What is the SMILES notation for 8,8-dideuterio-1,3,5-triazacycloundeca-2,4,6,9,11-pentaene?
The canonical SMILES for 8,8-dideuterio-1,3,5-triazacycloundeca-2,4,6,9,11-pentaene is [2H]C1([2H])C=C/C=N\C=N/C=N\C=C1.
What is the InChIKey of 8,8-dideuterio-1,3,5-triazacycloundeca-2,4,6,9,11-pentaene?
The InChIKey is FCXPCEHFNACTFJ-WKKUEBGCSA-N. The full InChI is InChI=1S/C8H9N3/c1-2-4-6-10-8-11-7-9-5-3-1/h1,3-8H,2H2/b3-1?,6-4?,9-5-,10-8-,11-7-/i2D2.
What are the key properties of 8,8-dideuterio-1,3,5-triazacycloundeca-2,4,6,9,11-pentaene?
8,8-dideuterio-1,3,5-triazacycloundeca-2,4,6,9,11-pentaene has a molecular weight of 149.19 g/mol, XLogP of 1.59, 0 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 8,8-dideuterio-1,3,5-triazacycloundeca-2,4,6,9,11-pentaene is sourced from PubChem (CID 175900224), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).