5-[(3E)-hexa-1,3-dien-3-yl]-1,6-diazabicyclo[5.4.0]undeca-6,8,10-trien-3-yn-2-amine

C15H17N3 — CID 145073834

IUPAC5-[(3E)-hexa-1,3-dien-3-yl]-1,6-diazabicyclo[5.4.0]undeca-6,8,10-trien-3-yn-2-amine
SMILESC=C/C(=C\CC)C1C#CC(N)N2C=CC=CC2=N1
InChIInChI=1S/C15H17N3/c1-3-7-12(4-2)13-9-10-14(16)18-11-6-5-8-15(18)17-13/h4-8,11,13-14H,2-3,16H2,1H3/b12-7+
InChIKeySQXAWXVNOHXWOV-KPKJPENVSA-N
MW239.32 g/mol
LogP1.96
Rot. Bonds3

About 5-[(3E)-hexa-1,3-dien-3-yl]-1,6-diazabicyclo[5.4.0]undeca-6,8,10-trien-3-yn-2-amine

5-[(3E)-hexa-1,3-dien-3-yl]-1,6-diazabicyclo[5.4.0]undeca-6,8,10-trien-3-yn-2-amine (PubChem CID 145073834) has the molecular formula C15H17N3 and a molecular weight of 239.32 g/mol. Its IUPAC name is 5-[(3E)-hexa-1,3-dien-3-yl]-1,6-diazabicyclo[5.4.0]undeca-6,8,10-trien-3-yn-2-amine.

Molecular Properties

Compound Name5-[(3E)-hexa-1,3-dien-3-yl]-1,6-diazabicyclo[5.4.0]undeca-6,8,10-trien-3-yn-2-amine
PubChem CID145073834
Molecular FormulaC15H17N3
Molecular Weight239.32 g/mol
Exact Mass239.14
IUPAC Name5-[(3E)-hexa-1,3-dien-3-yl]-1,6-diazabicyclo[5.4.0]undeca-6,8,10-trien-3-yn-2-amine
SMILESC=C/C(=C\CC)C1C#CC(N)N2C=CC=CC2=N1
InChIInChI=1S/C15H17N3/c1-3-7-12(4-2)13-9-10-14(16)18-11-6-5-8-15(18)17-13/h4-8,11,13-14H,2-3,16H2,1H3/b12-7+
InChIKeySQXAWXVNOHXWOV-KPKJPENVSA-N
XLogP1.96
TPSA41.62 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500239.32
LogP ≤ 51.96
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

ethane;5-[(3E)-hexa-1,3-dien-3-yl]-1,6-diazabicyclo[5.4.0]undeca-6,8,10-trien-3-yn-2-amine
CID 145073833
(2E)-N'-[[ethenyl(ethyl)amino]methyl]-3,4-dimethyl-N-prop-2-ynylpenta-2,4-dienimidamide
CID 174093674
[2-[(2E)-2-ethylidenepent-4-enyl]imino-1-pyridinyl]methanamine
CID 143538926

Frequently Asked Questions

What is the IUPAC name of 5-[(3E)-hexa-1,3-dien-3-yl]-1,6-diazabicyclo[5.4.0]undeca-6,8,10-trien-3-yn-2-amine?
The IUPAC name of 5-[(3E)-hexa-1,3-dien-3-yl]-1,6-diazabicyclo[5.4.0]undeca-6,8,10-trien-3-yn-2-amine (CID 145073834) is 5-[(3E)-hexa-1,3-dien-3-yl]-1,6-diazabicyclo[5.4.0]undeca-6,8,10-trien-3-yn-2-amine.
What is the SMILES notation for 5-[(3E)-hexa-1,3-dien-3-yl]-1,6-diazabicyclo[5.4.0]undeca-6,8,10-trien-3-yn-2-amine?
The canonical SMILES for 5-[(3E)-hexa-1,3-dien-3-yl]-1,6-diazabicyclo[5.4.0]undeca-6,8,10-trien-3-yn-2-amine is C=C/C(=C\CC)C1C#CC(N)N2C=CC=CC2=N1.
What is the InChIKey of 5-[(3E)-hexa-1,3-dien-3-yl]-1,6-diazabicyclo[5.4.0]undeca-6,8,10-trien-3-yn-2-amine?
The InChIKey is SQXAWXVNOHXWOV-KPKJPENVSA-N. The full InChI is InChI=1S/C15H17N3/c1-3-7-12(4-2)13-9-10-14(16)18-11-6-5-8-15(18)17-13/h4-8,11,13-14H,2-3,16H2,1H3/b12-7+.
What are the key properties of 5-[(3E)-hexa-1,3-dien-3-yl]-1,6-diazabicyclo[5.4.0]undeca-6,8,10-trien-3-yn-2-amine?
5-[(3E)-hexa-1,3-dien-3-yl]-1,6-diazabicyclo[5.4.0]undeca-6,8,10-trien-3-yn-2-amine has a molecular weight of 239.32 g/mol, XLogP of 1.96, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(3E)-hexa-1,3-dien-3-yl]-1,6-diazabicyclo[5.4.0]undeca-6,8,10-trien-3-yn-2-amine is sourced from PubChem (CID 145073834), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).