2-(4-amino-6-oxopyridazin-1-yl)butanenitrile

C8H10N4O — CID 103218401

IUPAC2-(4-amino-6-oxopyridazin-1-yl)butanenitrile
SMILESCCC(C#N)n1ncc(N)cc1=O
InChIInChI=1S/C8H10N4O/c1-2-7(4-9)12-8(13)3-6(10)5-11-12/h3,5,7H,2,10H2,1H3
InChIKeyGSHWFEZKIISXQK-UHFFFAOYSA-N
MW178.19 g/mol
LogP0.30
Rot. Bonds2

About 2-(4-amino-6-oxopyridazin-1-yl)butanenitrile

2-(4-amino-6-oxopyridazin-1-yl)butanenitrile (PubChem CID 103218401) has the molecular formula C8H10N4O and a molecular weight of 178.19 g/mol. Its IUPAC name is 2-(4-amino-6-oxopyridazin-1-yl)butanenitrile.

Molecular Properties

Compound Name2-(4-amino-6-oxopyridazin-1-yl)butanenitrile
PubChem CID103218401
Molecular FormulaC8H10N4O
Molecular Weight178.19 g/mol
Exact Mass178.09
IUPAC Name2-(4-amino-6-oxopyridazin-1-yl)butanenitrile
SMILESCCC(C#N)n1ncc(N)cc1=O
InChIInChI=1S/C8H10N4O/c1-2-7(4-9)12-8(13)3-6(10)5-11-12/h3,5,7H,2,10H2,1H3
InChIKeyGSHWFEZKIISXQK-UHFFFAOYSA-N
XLogP0.30
TPSA84.70 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500178.19
LogP ≤ 50.30
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-(4-amino-6-oxopyridazin-1-yl)butanenitrile?
The IUPAC name of 2-(4-amino-6-oxopyridazin-1-yl)butanenitrile (CID 103218401) is 2-(4-amino-6-oxopyridazin-1-yl)butanenitrile.
What is the SMILES notation for 2-(4-amino-6-oxopyridazin-1-yl)butanenitrile?
The canonical SMILES for 2-(4-amino-6-oxopyridazin-1-yl)butanenitrile is CCC(C#N)n1ncc(N)cc1=O.
What is the InChIKey of 2-(4-amino-6-oxopyridazin-1-yl)butanenitrile?
The InChIKey is GSHWFEZKIISXQK-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H10N4O/c1-2-7(4-9)12-8(13)3-6(10)5-11-12/h3,5,7H,2,10H2,1H3.
What are the key properties of 2-(4-amino-6-oxopyridazin-1-yl)butanenitrile?
2-(4-amino-6-oxopyridazin-1-yl)butanenitrile has a molecular weight of 178.19 g/mol, XLogP of 0.30, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-amino-6-oxopyridazin-1-yl)butanenitrile is sourced from PubChem (CID 103218401), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).