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

C17H18N6O — CID 169041187

IUPAC2-[[4-(4-methyl-6-oxo-1-propan-2-yl-4,5-dihydropyridazin-3-yl)phenyl]hydrazinylidene]propanedinitrile
SMILESCC1CC(=O)N(C(C)C)N=C1c1ccc(NN=C(C#N)C#N)cc1
InChIInChI=1S/C17H18N6O/c1-11(2)23-16(24)8-12(3)17(22-23)13-4-6-14(7-5-13)20-21-15(9-18)10-19/h4-7,11-12,20H,8H2,1-3H3
InChIKeyJQNZAEAEDNWCNO-UHFFFAOYSA-N
MW322.37 g/mol
LogP2.48
Rot. Bonds4

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

2-[[4-(4-methyl-6-oxo-1-propan-2-yl-4,5-dihydropyridazin-3-yl)phenyl]hydrazinylidene]propanedinitrile (PubChem CID 169041187) has the molecular formula C17H18N6O and a molecular weight of 322.37 g/mol. Its IUPAC name is 2-[[4-(4-methyl-6-oxo-1-propan-2-yl-4,5-dihydropyridazin-3-yl)phenyl]hydrazinylidene]propanedinitrile.

Molecular Properties

Compound Name2-[[4-(4-methyl-6-oxo-1-propan-2-yl-4,5-dihydropyridazin-3-yl)phenyl]hydrazinylidene]propanedinitrile
PubChem CID169041187
Molecular FormulaC17H18N6O
Molecular Weight322.37 g/mol
Exact Mass322.15
IUPAC Name2-[[4-(4-methyl-6-oxo-1-propan-2-yl-4,5-dihydropyridazin-3-yl)phenyl]hydrazinylidene]propanedinitrile
SMILESCC1CC(=O)N(C(C)C)N=C1c1ccc(NN=C(C#N)C#N)cc1
InChIInChI=1S/C17H18N6O/c1-11(2)23-16(24)8-12(3)17(22-23)13-4-6-14(7-5-13)20-21-15(9-18)10-19/h4-7,11-12,20H,8H2,1-3H3
InChIKeyJQNZAEAEDNWCNO-UHFFFAOYSA-N
XLogP2.48
TPSA104.64 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500322.37
LogP ≤ 52.48
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-(4-methyl-6-oxo-1-propan-2-yl-4,5-dihydropyridazin-3-yl)phenyl]hydrazinylidene]propanedinitrile?
The IUPAC name of 2-[[4-(4-methyl-6-oxo-1-propan-2-yl-4,5-dihydropyridazin-3-yl)phenyl]hydrazinylidene]propanedinitrile (CID 169041187) is 2-[[4-(4-methyl-6-oxo-1-propan-2-yl-4,5-dihydropyridazin-3-yl)phenyl]hydrazinylidene]propanedinitrile.
What is the SMILES notation for 2-[[4-(4-methyl-6-oxo-1-propan-2-yl-4,5-dihydropyridazin-3-yl)phenyl]hydrazinylidene]propanedinitrile?
The canonical SMILES for 2-[[4-(4-methyl-6-oxo-1-propan-2-yl-4,5-dihydropyridazin-3-yl)phenyl]hydrazinylidene]propanedinitrile is CC1CC(=O)N(C(C)C)N=C1c1ccc(NN=C(C#N)C#N)cc1.
What is the InChIKey of 2-[[4-(4-methyl-6-oxo-1-propan-2-yl-4,5-dihydropyridazin-3-yl)phenyl]hydrazinylidene]propanedinitrile?
The InChIKey is JQNZAEAEDNWCNO-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H18N6O/c1-11(2)23-16(24)8-12(3)17(22-23)13-4-6-14(7-5-13)20-21-15(9-18)10-19/h4-7,11-12,20H,8H2,1-3H3.
What are the key properties of 2-[[4-(4-methyl-6-oxo-1-propan-2-yl-4,5-dihydropyridazin-3-yl)phenyl]hydrazinylidene]propanedinitrile?
2-[[4-(4-methyl-6-oxo-1-propan-2-yl-4,5-dihydropyridazin-3-yl)phenyl]hydrazinylidene]propanedinitrile has a molecular weight of 322.37 g/mol, XLogP of 2.48, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[4-(4-methyl-6-oxo-1-propan-2-yl-4,5-dihydropyridazin-3-yl)phenyl]hydrazinylidene]propanedinitrile is sourced from PubChem (CID 169041187), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).