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

C10H14N4O2 — CID 103222795

IUPAC4-[4-(2-aminoethoxy)-6-oxopyridazin-1-yl]butanenitrile
SMILESN#CCCCn1ncc(OCCN)cc1=O
InChIInChI=1S/C10H14N4O2/c11-3-1-2-5-14-10(15)7-9(8-13-14)16-6-4-12/h7-8H,1-2,4-6,12H2
InChIKeyJIKWMSWUQRNVJI-UHFFFAOYSA-N
MW222.25 g/mol
LogP-0.12
Rot. Bonds6

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

4-[4-(2-aminoethoxy)-6-oxopyridazin-1-yl]butanenitrile (PubChem CID 103222795) has the molecular formula C10H14N4O2 and a molecular weight of 222.25 g/mol. Its IUPAC name is 4-[4-(2-aminoethoxy)-6-oxopyridazin-1-yl]butanenitrile.

Molecular Properties

Compound Name4-[4-(2-aminoethoxy)-6-oxopyridazin-1-yl]butanenitrile
PubChem CID103222795
Molecular FormulaC10H14N4O2
Molecular Weight222.25 g/mol
Exact Mass222.11
IUPAC Name4-[4-(2-aminoethoxy)-6-oxopyridazin-1-yl]butanenitrile
SMILESN#CCCCn1ncc(OCCN)cc1=O
InChIInChI=1S/C10H14N4O2/c11-3-1-2-5-14-10(15)7-9(8-13-14)16-6-4-12/h7-8H,1-2,4-6,12H2
InChIKeyJIKWMSWUQRNVJI-UHFFFAOYSA-N
XLogP-0.12
TPSA93.93 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500222.25
LogP ≤ 5-0.12
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 4-[4-(2-aminoethoxy)-6-oxopyridazin-1-yl]butanenitrile?
The IUPAC name of 4-[4-(2-aminoethoxy)-6-oxopyridazin-1-yl]butanenitrile (CID 103222795) is 4-[4-(2-aminoethoxy)-6-oxopyridazin-1-yl]butanenitrile.
What is the SMILES notation for 4-[4-(2-aminoethoxy)-6-oxopyridazin-1-yl]butanenitrile?
The canonical SMILES for 4-[4-(2-aminoethoxy)-6-oxopyridazin-1-yl]butanenitrile is N#CCCCn1ncc(OCCN)cc1=O.
What is the InChIKey of 4-[4-(2-aminoethoxy)-6-oxopyridazin-1-yl]butanenitrile?
The InChIKey is JIKWMSWUQRNVJI-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H14N4O2/c11-3-1-2-5-14-10(15)7-9(8-13-14)16-6-4-12/h7-8H,1-2,4-6,12H2.
What are the key properties of 4-[4-(2-aminoethoxy)-6-oxopyridazin-1-yl]butanenitrile?
4-[4-(2-aminoethoxy)-6-oxopyridazin-1-yl]butanenitrile has a molecular weight of 222.25 g/mol, XLogP of -0.12, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-(2-aminoethoxy)-6-oxopyridazin-1-yl]butanenitrile is sourced from PubChem (CID 103222795), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).