1,2,3-triazacyclododec-9-ene

C9H19N3 — CID 154112697

IUPAC1,2,3-triazacyclododec-9-ene
SMILESC1=CCCNNNCCCCC1
InChIInChI=1S/C9H19N3/c1-2-4-6-8-10-12-11-9-7-5-3-1/h2,4,10-12H,1,3,5-9H2
InChIKeyFXOXTPJXGPNQFB-UHFFFAOYSA-N
MW169.27 g/mol
LogP1.11
Rot. Bonds

About 1,2,3-triazacyclododec-9-ene

1,2,3-triazacyclododec-9-ene (PubChem CID 154112697) has the molecular formula C9H19N3 and a molecular weight of 169.27 g/mol. Its IUPAC name is 1,2,3-triazacyclododec-9-ene.

Molecular Properties

Compound Name1,2,3-triazacyclododec-9-ene
PubChem CID154112697
Molecular FormulaC9H19N3
Molecular Weight169.27 g/mol
Exact Mass169.16
IUPAC Name1,2,3-triazacyclododec-9-ene
SMILESC1=CCCNNNCCCCC1
InChIInChI=1S/C9H19N3/c1-2-4-6-8-10-12-11-9-7-5-3-1/h2,4,10-12H,1,3,5-9H2
InChIKeyFXOXTPJXGPNQFB-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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Related Compounds

(9Z)-1-azacyclopentadec-9-ene
CID 10822312
1,2,3,4-tetrazacycloicosane
CID 68503706
(7Z)-cyclohexadeca-1,7-diene
CID 173129118
(1E)-cyclooctadeca-1,8-diene
CID 173129359
(1E,8E)-cyclotetradeca-1,8-diene
CID 638080
(1Z,9E,17E)-cyclotetracosa-1,9,17-triene
CID 153422638
cyclopentadeca-1,7-diene
CID 154173092
cyclopentadecene
CID 5463009
(1Z,9E)-cyclooctadeca-1,9-diene
CID 143896650
copper;1,2,3,4-tetrazacyclotetradecane
CID 175270078
1,2,3,4,5,6,7,8,9,10-decazacyclooctacosane
CID 68505911
1,2,3,4,5,6,7,8-octazacyclohenicosane
CID 68502889

Frequently Asked Questions

What is the IUPAC name of 1,2,3-triazacyclododec-9-ene?
The IUPAC name of 1,2,3-triazacyclododec-9-ene (CID 154112697) is 1,2,3-triazacyclododec-9-ene.
What is the SMILES notation for 1,2,3-triazacyclododec-9-ene?
The canonical SMILES for 1,2,3-triazacyclododec-9-ene is C1=CCCNNNCCCCC1.
What is the InChIKey of 1,2,3-triazacyclododec-9-ene?
The InChIKey is FXOXTPJXGPNQFB-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H19N3/c1-2-4-6-8-10-12-11-9-7-5-3-1/h2,4,10-12H,1,3,5-9H2.
What are the key properties of 1,2,3-triazacyclododec-9-ene?
1,2,3-triazacyclododec-9-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-9-ene is sourced from PubChem (CID 154112697), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).