(4E)-1-azacyclododeca-4,8,12-triene

C11H17N — CID 70482767

IUPAC(4E)-1-azacyclododeca-4,8,12-triene
SMILESC1=CCC/C=N/CC/C=C/CC1
InChIInChI=1S/C11H17N/c1-2-4-6-8-10-12-11-9-7-5-3-1/h2,4-5,7,10H,1,3,6,8-9,11H2/b4-2?,7-5+,12-10+
InChIKeyFYEYWYJOTPZYON-RKBDPUCASA-N
MW163.26 g/mol
LogP3.13
Rot. Bonds

About (4E)-1-azacyclododeca-4,8,12-triene

(4E)-1-azacyclododeca-4,8,12-triene (PubChem CID 70482767) has the molecular formula C11H17N and a molecular weight of 163.26 g/mol. Its IUPAC name is (4E)-1-azacyclododeca-4,8,12-triene.

Molecular Properties

Compound Name(4E)-1-azacyclododeca-4,8,12-triene
PubChem CID70482767
Molecular FormulaC11H17N
Molecular Weight163.26 g/mol
Exact Mass163.14
IUPAC Name(4E)-1-azacyclododeca-4,8,12-triene
SMILESC1=CCC/C=N/CC/C=C/CC1
InChIInChI=1S/C11H17N/c1-2-4-6-8-10-12-11-9-7-5-3-1/h2,4-5,7,10H,1,3,6,8-9,11H2/b4-2?,7-5+,12-10+
InChIKeyFYEYWYJOTPZYON-RKBDPUCASA-N
XLogP3.13
TPSA12.36 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500163.26
LogP ≤ 53.13
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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 (4E)-1-azacyclododeca-4,8,12-triene?
The IUPAC name of (4E)-1-azacyclododeca-4,8,12-triene (CID 70482767) is (4E)-1-azacyclododeca-4,8,12-triene.
What is the SMILES notation for (4E)-1-azacyclododeca-4,8,12-triene?
The canonical SMILES for (4E)-1-azacyclododeca-4,8,12-triene is C1=CCC/C=N/CC/C=C/CC1.
What is the InChIKey of (4E)-1-azacyclododeca-4,8,12-triene?
The InChIKey is FYEYWYJOTPZYON-RKBDPUCASA-N. The full InChI is InChI=1S/C11H17N/c1-2-4-6-8-10-12-11-9-7-5-3-1/h2,4-5,7,10H,1,3,6,8-9,11H2/b4-2?,7-5+,12-10+.
What are the key properties of (4E)-1-azacyclododeca-4,8,12-triene?
(4E)-1-azacyclododeca-4,8,12-triene has a molecular weight of 163.26 g/mol, XLogP of 3.13, 0 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (4E)-1-azacyclododeca-4,8,12-triene is sourced from PubChem (CID 70482767), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).