2-[[4-(6-oxo-1-propan-2-yl-4,5-dihydropyridazin-3-yl)phenyl]hydrazinylidene]propanedinitrile

C16H16N6O — CID 169041182

IUPAC2-[[4-(6-oxo-1-propan-2-yl-4,5-dihydropyridazin-3-yl)phenyl]hydrazinylidene]propanedinitrile
SMILESCC(C)N1N=C(c2ccc(NN=C(C#N)C#N)cc2)CCC1=O
InChIInChI=1S/C16H16N6O/c1-11(2)22-16(23)8-7-15(21-22)12-3-5-13(6-4-12)19-20-14(9-17)10-18/h3-6,11,19H,7-8H2,1-2H3
InChIKeyKSYFNWHYMHZBFC-UHFFFAOYSA-N
MW308.35 g/mol
LogP2.24
Rot. Bonds4

About 2-[[4-(6-oxo-1-propan-2-yl-4,5-dihydropyridazin-3-yl)phenyl]hydrazinylidene]propanedinitrile

2-[[4-(6-oxo-1-propan-2-yl-4,5-dihydropyridazin-3-yl)phenyl]hydrazinylidene]propanedinitrile (PubChem CID 169041182) has the molecular formula C16H16N6O and a molecular weight of 308.35 g/mol. Its IUPAC name is 2-[[4-(6-oxo-1-propan-2-yl-4,5-dihydropyridazin-3-yl)phenyl]hydrazinylidene]propanedinitrile.

Molecular Properties

Compound Name2-[[4-(6-oxo-1-propan-2-yl-4,5-dihydropyridazin-3-yl)phenyl]hydrazinylidene]propanedinitrile
PubChem CID169041182
Molecular FormulaC16H16N6O
Molecular Weight308.35 g/mol
Exact Mass308.14
IUPAC Name2-[[4-(6-oxo-1-propan-2-yl-4,5-dihydropyridazin-3-yl)phenyl]hydrazinylidene]propanedinitrile
SMILESCC(C)N1N=C(c2ccc(NN=C(C#N)C#N)cc2)CCC1=O
InChIInChI=1S/C16H16N6O/c1-11(2)22-16(23)8-7-15(21-22)12-3-5-13(6-4-12)19-20-14(9-17)10-18/h3-6,11,19H,7-8H2,1-2H3
InChIKeyKSYFNWHYMHZBFC-UHFFFAOYSA-N
XLogP2.24
TPSA104.64 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500308.35
LogP ≤ 52.24
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'cyano_imine_B(17)', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[[4-(6-oxo-1-propan-2-yl-4,5-dihydropyridazin-3-yl)phenyl]hydrazinylidene]propanedinitrile?
The IUPAC name of 2-[[4-(6-oxo-1-propan-2-yl-4,5-dihydropyridazin-3-yl)phenyl]hydrazinylidene]propanedinitrile (CID 169041182) is 2-[[4-(6-oxo-1-propan-2-yl-4,5-dihydropyridazin-3-yl)phenyl]hydrazinylidene]propanedinitrile.
What is the SMILES notation for 2-[[4-(6-oxo-1-propan-2-yl-4,5-dihydropyridazin-3-yl)phenyl]hydrazinylidene]propanedinitrile?
The canonical SMILES for 2-[[4-(6-oxo-1-propan-2-yl-4,5-dihydropyridazin-3-yl)phenyl]hydrazinylidene]propanedinitrile is CC(C)N1N=C(c2ccc(NN=C(C#N)C#N)cc2)CCC1=O.
What is the InChIKey of 2-[[4-(6-oxo-1-propan-2-yl-4,5-dihydropyridazin-3-yl)phenyl]hydrazinylidene]propanedinitrile?
The InChIKey is KSYFNWHYMHZBFC-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H16N6O/c1-11(2)22-16(23)8-7-15(21-22)12-3-5-13(6-4-12)19-20-14(9-17)10-18/h3-6,11,19H,7-8H2,1-2H3.
What are the key properties of 2-[[4-(6-oxo-1-propan-2-yl-4,5-dihydropyridazin-3-yl)phenyl]hydrazinylidene]propanedinitrile?
2-[[4-(6-oxo-1-propan-2-yl-4,5-dihydropyridazin-3-yl)phenyl]hydrazinylidene]propanedinitrile has a molecular weight of 308.35 g/mol, XLogP of 2.24, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[4-(6-oxo-1-propan-2-yl-4,5-dihydropyridazin-3-yl)phenyl]hydrazinylidene]propanedinitrile is sourced from PubChem (CID 169041182), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).