1,2,3-triazacyclododec-10-ene

C9H19N3 — CID 67810602

IUPAC1,2,3-triazacyclododec-10-ene
SMILESC1=CCNNNCCCCCC1
InChIInChI=1S/C9H19N3/c1-2-4-6-8-10-12-11-9-7-5-3-1/h4,6,10-12H,1-3,5,7-9H2
InChIKeyYGADCRATWXTNHJ-UHFFFAOYSA-N
MW169.27 g/mol
LogP1.11
Rot. Bonds

About 1,2,3-triazacyclododec-10-ene

1,2,3-triazacyclododec-10-ene (PubChem CID 67810602) has the molecular formula C9H19N3 and a molecular weight of 169.27 g/mol. Its IUPAC name is 1,2,3-triazacyclododec-10-ene.

Molecular Properties

Compound Name1,2,3-triazacyclododec-10-ene
PubChem CID67810602
Molecular FormulaC9H19N3
Molecular Weight169.27 g/mol
Exact Mass169.16
IUPAC Name1,2,3-triazacyclododec-10-ene
SMILESC1=CCNNNCCCCCC1
InChIInChI=1S/C9H19N3/c1-2-4-6-8-10-12-11-9-7-5-3-1/h4,6,10-12H,1-3,5,7-9H2
InChIKeyYGADCRATWXTNHJ-UHFFFAOYSA-N
XLogP1.11
TPSA36.09 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500169.27
LogP ≤ 51.11
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1,2,3-triazacyclododec-10-ene?
The IUPAC name of 1,2,3-triazacyclododec-10-ene (CID 67810602) is 1,2,3-triazacyclododec-10-ene.
What is the SMILES notation for 1,2,3-triazacyclododec-10-ene?
The canonical SMILES for 1,2,3-triazacyclododec-10-ene is C1=CCNNNCCCCCC1.
What is the InChIKey of 1,2,3-triazacyclododec-10-ene?
The InChIKey is YGADCRATWXTNHJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H19N3/c1-2-4-6-8-10-12-11-9-7-5-3-1/h4,6,10-12H,1-3,5,7-9H2.
What are the key properties of 1,2,3-triazacyclododec-10-ene?
1,2,3-triazacyclododec-10-ene has a molecular weight of 169.27 g/mol, XLogP of 1.11, 0 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1,2,3-triazacyclododec-10-ene is sourced from PubChem (CID 67810602), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).