5-[4-(2-aminoethoxy)-6-oxopyridazin-1-yl]pentanenitrile

C11H16N4O2 — CID 103222821

IUPAC5-[4-(2-aminoethoxy)-6-oxopyridazin-1-yl]pentanenitrile
SMILESN#CCCCCn1ncc(OCCN)cc1=O
InChIInChI=1S/C11H16N4O2/c12-4-2-1-3-6-15-11(16)8-10(9-14-15)17-7-5-13/h8-9H,1-3,5-7,13H2
InChIKeyWJPGVYROMWBKQA-UHFFFAOYSA-N
MW236.27 g/mol
LogP0.27
Rot. Bonds7

About 5-[4-(2-aminoethoxy)-6-oxopyridazin-1-yl]pentanenitrile

5-[4-(2-aminoethoxy)-6-oxopyridazin-1-yl]pentanenitrile (PubChem CID 103222821) has the molecular formula C11H16N4O2 and a molecular weight of 236.27 g/mol. Its IUPAC name is 5-[4-(2-aminoethoxy)-6-oxopyridazin-1-yl]pentanenitrile.

Molecular Properties

Compound Name5-[4-(2-aminoethoxy)-6-oxopyridazin-1-yl]pentanenitrile
PubChem CID103222821
Molecular FormulaC11H16N4O2
Molecular Weight236.27 g/mol
Exact Mass236.13
IUPAC Name5-[4-(2-aminoethoxy)-6-oxopyridazin-1-yl]pentanenitrile
SMILESN#CCCCCn1ncc(OCCN)cc1=O
InChIInChI=1S/C11H16N4O2/c12-4-2-1-3-6-15-11(16)8-10(9-14-15)17-7-5-13/h8-9H,1-3,5-7,13H2
InChIKeyWJPGVYROMWBKQA-UHFFFAOYSA-N
XLogP0.27
TPSA93.93 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500236.27
LogP ≤ 50.27
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 5-[4-(2-aminoethoxy)-6-oxopyridazin-1-yl]pentanenitrile?
The IUPAC name of 5-[4-(2-aminoethoxy)-6-oxopyridazin-1-yl]pentanenitrile (CID 103222821) is 5-[4-(2-aminoethoxy)-6-oxopyridazin-1-yl]pentanenitrile.
What is the SMILES notation for 5-[4-(2-aminoethoxy)-6-oxopyridazin-1-yl]pentanenitrile?
The canonical SMILES for 5-[4-(2-aminoethoxy)-6-oxopyridazin-1-yl]pentanenitrile is N#CCCCCn1ncc(OCCN)cc1=O.
What is the InChIKey of 5-[4-(2-aminoethoxy)-6-oxopyridazin-1-yl]pentanenitrile?
The InChIKey is WJPGVYROMWBKQA-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H16N4O2/c12-4-2-1-3-6-15-11(16)8-10(9-14-15)17-7-5-13/h8-9H,1-3,5-7,13H2.
What are the key properties of 5-[4-(2-aminoethoxy)-6-oxopyridazin-1-yl]pentanenitrile?
5-[4-(2-aminoethoxy)-6-oxopyridazin-1-yl]pentanenitrile has a molecular weight of 236.27 g/mol, XLogP of 0.27, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[4-(2-aminoethoxy)-6-oxopyridazin-1-yl]pentanenitrile is sourced from PubChem (CID 103222821), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).