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

C9H11N3O2 — CID 105061787

IUPAC4-(3-methoxy-6-oxopyridazin-1-yl)butanenitrile
SMILESCOc1ccc(=O)n(CCCC#N)n1
InChIInChI=1S/C9H11N3O2/c1-14-8-4-5-9(13)12(11-8)7-3-2-6-10/h4-5H,2-3,7H2,1H3
InChIKeyHSGXTZFBNAIIJK-UHFFFAOYSA-N
MW193.21 g/mol
LogP0.56
Rot. Bonds4

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

4-(3-methoxy-6-oxopyridazin-1-yl)butanenitrile (PubChem CID 105061787) has the molecular formula C9H11N3O2 and a molecular weight of 193.21 g/mol. Its IUPAC name is 4-(3-methoxy-6-oxopyridazin-1-yl)butanenitrile.

Molecular Properties

Compound Name4-(3-methoxy-6-oxopyridazin-1-yl)butanenitrile
PubChem CID105061787
Molecular FormulaC9H11N3O2
Molecular Weight193.21 g/mol
Exact Mass193.09
IUPAC Name4-(3-methoxy-6-oxopyridazin-1-yl)butanenitrile
SMILESCOc1ccc(=O)n(CCCC#N)n1
InChIInChI=1S/C9H11N3O2/c1-14-8-4-5-9(13)12(11-8)7-3-2-6-10/h4-5H,2-3,7H2,1H3
InChIKeyHSGXTZFBNAIIJK-UHFFFAOYSA-N
XLogP0.56
TPSA67.91 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500193.21
LogP ≤ 50.56
H-Bond Donors ≤ 50
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-methoxy-6-oxopyridazin-1-yl)butanenitrile?
The IUPAC name of 4-(3-methoxy-6-oxopyridazin-1-yl)butanenitrile (CID 105061787) is 4-(3-methoxy-6-oxopyridazin-1-yl)butanenitrile.
What is the SMILES notation for 4-(3-methoxy-6-oxopyridazin-1-yl)butanenitrile?
The canonical SMILES for 4-(3-methoxy-6-oxopyridazin-1-yl)butanenitrile is COc1ccc(=O)n(CCCC#N)n1.
What is the InChIKey of 4-(3-methoxy-6-oxopyridazin-1-yl)butanenitrile?
The InChIKey is HSGXTZFBNAIIJK-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H11N3O2/c1-14-8-4-5-9(13)12(11-8)7-3-2-6-10/h4-5H,2-3,7H2,1H3.
What are the key properties of 4-(3-methoxy-6-oxopyridazin-1-yl)butanenitrile?
4-(3-methoxy-6-oxopyridazin-1-yl)butanenitrile has a molecular weight of 193.21 g/mol, XLogP of 0.56, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(3-methoxy-6-oxopyridazin-1-yl)butanenitrile is sourced from PubChem (CID 105061787), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).