4-(3-amino-6-oxopyridazin-1-yl)butanenitrile

C8H10N4O — CID 116788157

IUPAC4-(3-amino-6-oxopyridazin-1-yl)butanenitrile
SMILESN#CCCCn1nc(N)ccc1=O
InChIInChI=1S/C8H10N4O/c9-5-1-2-6-12-8(13)4-3-7(10)11-12/h3-4H,1-2,6H2,(H2,10,11)
InChIKeyMQMMZGDZPVDMRD-UHFFFAOYSA-N
MW178.19 g/mol
LogP0.13
Rot. Bonds3

About 4-(3-amino-6-oxopyridazin-1-yl)butanenitrile

4-(3-amino-6-oxopyridazin-1-yl)butanenitrile (PubChem CID 116788157) has the molecular formula C8H10N4O and a molecular weight of 178.19 g/mol. Its IUPAC name is 4-(3-amino-6-oxopyridazin-1-yl)butanenitrile.

Molecular Properties

Compound Name4-(3-amino-6-oxopyridazin-1-yl)butanenitrile
PubChem CID116788157
Molecular FormulaC8H10N4O
Molecular Weight178.19 g/mol
Exact Mass178.09
IUPAC Name4-(3-amino-6-oxopyridazin-1-yl)butanenitrile
SMILESN#CCCCn1nc(N)ccc1=O
InChIInChI=1S/C8H10N4O/c9-5-1-2-6-12-8(13)4-3-7(10)11-12/h3-4H,1-2,6H2,(H2,10,11)
InChIKeyMQMMZGDZPVDMRD-UHFFFAOYSA-N
XLogP0.13
TPSA84.70 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500178.19
LogP ≤ 50.13
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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-(3-amino-6-oxopyridazin-1-yl)butanenitrile?
The IUPAC name of 4-(3-amino-6-oxopyridazin-1-yl)butanenitrile (CID 116788157) is 4-(3-amino-6-oxopyridazin-1-yl)butanenitrile.
What is the SMILES notation for 4-(3-amino-6-oxopyridazin-1-yl)butanenitrile?
The canonical SMILES for 4-(3-amino-6-oxopyridazin-1-yl)butanenitrile is N#CCCCn1nc(N)ccc1=O.
What is the InChIKey of 4-(3-amino-6-oxopyridazin-1-yl)butanenitrile?
The InChIKey is MQMMZGDZPVDMRD-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H10N4O/c9-5-1-2-6-12-8(13)4-3-7(10)11-12/h3-4H,1-2,6H2,(H2,10,11).
What are the key properties of 4-(3-amino-6-oxopyridazin-1-yl)butanenitrile?
4-(3-amino-6-oxopyridazin-1-yl)butanenitrile has a molecular weight of 178.19 g/mol, XLogP of 0.13, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(3-amino-6-oxopyridazin-1-yl)butanenitrile is sourced from PubChem (CID 116788157), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).