2-[(1-benzyl-6-oxopyridazin-4-yl)methylidene]propanedinitrile

C15H10N4O — CID 24748774

IUPAC2-[(1-benzyl-6-oxopyridazin-4-yl)methylidene]propanedinitrile
SMILESN#CC(C#N)=Cc1cnn(Cc2ccccc2)c(=O)c1
InChIInChI=1S/C15H10N4O/c16-8-14(9-17)6-13-7-15(20)19(18-10-13)11-12-4-2-1-3-5-12/h1-7,10H,11H2
InChIKeyVWMBCZUVFVPJES-UHFFFAOYSA-N
MW262.27 g/mol
LogP1.72
Rot. Bonds3

About 2-[(1-benzyl-6-oxopyridazin-4-yl)methylidene]propanedinitrile

2-[(1-benzyl-6-oxopyridazin-4-yl)methylidene]propanedinitrile (PubChem CID 24748774) has the molecular formula C15H10N4O and a molecular weight of 262.27 g/mol. Its IUPAC name is 2-[(1-benzyl-6-oxopyridazin-4-yl)methylidene]propanedinitrile.

Molecular Properties

Compound Name2-[(1-benzyl-6-oxopyridazin-4-yl)methylidene]propanedinitrile
PubChem CID24748774
Molecular FormulaC15H10N4O
Molecular Weight262.27 g/mol
Exact Mass262.09
IUPAC Name2-[(1-benzyl-6-oxopyridazin-4-yl)methylidene]propanedinitrile
SMILESN#CC(C#N)=Cc1cnn(Cc2ccccc2)c(=O)c1
InChIInChI=1S/C15H10N4O/c16-8-14(9-17)6-13-7-15(20)19(18-10-13)11-12-4-2-1-3-5-12/h1-7,10H,11H2
InChIKeyVWMBCZUVFVPJES-UHFFFAOYSA-N
XLogP1.72
TPSA82.47 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500262.27
LogP ≤ 51.72
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-[(1-benzyl-6-oxopyridazin-4-yl)methylidene]propanedinitrile?
The IUPAC name of 2-[(1-benzyl-6-oxopyridazin-4-yl)methylidene]propanedinitrile (CID 24748774) is 2-[(1-benzyl-6-oxopyridazin-4-yl)methylidene]propanedinitrile.
What is the SMILES notation for 2-[(1-benzyl-6-oxopyridazin-4-yl)methylidene]propanedinitrile?
The canonical SMILES for 2-[(1-benzyl-6-oxopyridazin-4-yl)methylidene]propanedinitrile is N#CC(C#N)=Cc1cnn(Cc2ccccc2)c(=O)c1.
What is the InChIKey of 2-[(1-benzyl-6-oxopyridazin-4-yl)methylidene]propanedinitrile?
The InChIKey is VWMBCZUVFVPJES-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H10N4O/c16-8-14(9-17)6-13-7-15(20)19(18-10-13)11-12-4-2-1-3-5-12/h1-7,10H,11H2.
What are the key properties of 2-[(1-benzyl-6-oxopyridazin-4-yl)methylidene]propanedinitrile?
2-[(1-benzyl-6-oxopyridazin-4-yl)methylidene]propanedinitrile has a molecular weight of 262.27 g/mol, XLogP of 1.72, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(1-benzyl-6-oxopyridazin-4-yl)methylidene]propanedinitrile is sourced from PubChem (CID 24748774), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).