azidooxy-[(1E,3Z)-1-(3-ethenyl-4-pyridinyl)penta-1,3-dienyl]-methyl-λ3-iodane;ethane

C15H21IN4O — CID 142823970

IUPACazidooxy-[(1E,3Z)-1-(3-ethenyl-4-pyridinyl)penta-1,3-dienyl]-methyl-λ3-iodane;ethane
SMILESC=Cc1cnccc1/C(=C\C=C/C)I(C)ON=[N+]=[N-].CC
InChIInChI=1S/C13H15IN4O.C2H6/c1-4-6-7-13(14(3)19-18-17-15)12-8-9-16-10-11(12)5-2;1-2/h4-10H,2H2,1,3H3;1-2H3/b6-4-,13-7+;
InChIKeyRCBSOBHKFMHYOI-ZJPWNLOHSA-N
MW400.26 g/mol
LogP5.96
Rot. Bonds6

About azidooxy-[(1E,3Z)-1-(3-ethenyl-4-pyridinyl)penta-1,3-dienyl]-methyl-λ3-iodane;ethane

azidooxy-[(1E,3Z)-1-(3-ethenyl-4-pyridinyl)penta-1,3-dienyl]-methyl-λ3-iodane;ethane (PubChem CID 142823970) has the molecular formula C15H21IN4O and a molecular weight of 400.26 g/mol. Its IUPAC name is azidooxy-[(1E,3Z)-1-(3-ethenyl-4-pyridinyl)penta-1,3-dienyl]-methyl-λ3-iodane;ethane.

Molecular Properties

Compound Nameazidooxy-[(1E,3Z)-1-(3-ethenyl-4-pyridinyl)penta-1,3-dienyl]-methyl-λ3-iodane;ethane
PubChem CID142823970
Molecular FormulaC15H21IN4O
Molecular Weight400.26 g/mol
Exact Mass400.08
IUPAC Nameazidooxy-[(1E,3Z)-1-(3-ethenyl-4-pyridinyl)penta-1,3-dienyl]-methyl-λ3-iodane;ethane
SMILESC=Cc1cnccc1/C(=C\C=C/C)I(C)ON=[N+]=[N-].CC
InChIInChI=1S/C13H15IN4O.C2H6/c1-4-6-7-13(14(3)19-18-17-15)12-8-9-16-10-11(12)5-2;1-2/h4-10H,2H2,1,3H3;1-2H3/b6-4-,13-7+;
InChIKeyRCBSOBHKFMHYOI-ZJPWNLOHSA-N
XLogP5.96
TPSA70.88 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500400.26
LogP ≤ 55.96
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'Azido_group', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', 'substructure': 'N/A'}, {'alert_name': 'iodine', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of azidooxy-[(1E,3Z)-1-(3-ethenyl-4-pyridinyl)penta-1,3-dienyl]-methyl-λ3-iodane;ethane?
The IUPAC name of azidooxy-[(1E,3Z)-1-(3-ethenyl-4-pyridinyl)penta-1,3-dienyl]-methyl-λ3-iodane;ethane (CID 142823970) is azidooxy-[(1E,3Z)-1-(3-ethenyl-4-pyridinyl)penta-1,3-dienyl]-methyl-λ3-iodane;ethane.
What is the SMILES notation for azidooxy-[(1E,3Z)-1-(3-ethenyl-4-pyridinyl)penta-1,3-dienyl]-methyl-λ3-iodane;ethane?
The canonical SMILES for azidooxy-[(1E,3Z)-1-(3-ethenyl-4-pyridinyl)penta-1,3-dienyl]-methyl-λ3-iodane;ethane is C=Cc1cnccc1/C(=C\C=C/C)I(C)ON=[N+]=[N-].CC.
What is the InChIKey of azidooxy-[(1E,3Z)-1-(3-ethenyl-4-pyridinyl)penta-1,3-dienyl]-methyl-λ3-iodane;ethane?
The InChIKey is RCBSOBHKFMHYOI-ZJPWNLOHSA-N. The full InChI is InChI=1S/C13H15IN4O.C2H6/c1-4-6-7-13(14(3)19-18-17-15)12-8-9-16-10-11(12)5-2;1-2/h4-10H,2H2,1,3H3;1-2H3/b6-4-,13-7+;.
What are the key properties of azidooxy-[(1E,3Z)-1-(3-ethenyl-4-pyridinyl)penta-1,3-dienyl]-methyl-λ3-iodane;ethane?
azidooxy-[(1E,3Z)-1-(3-ethenyl-4-pyridinyl)penta-1,3-dienyl]-methyl-λ3-iodane;ethane has a molecular weight of 400.26 g/mol, XLogP of 5.96, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for azidooxy-[(1E,3Z)-1-(3-ethenyl-4-pyridinyl)penta-1,3-dienyl]-methyl-λ3-iodane;ethane is sourced from PubChem (CID 142823970), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).