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

C9H6N4O — CID 24749931

IUPAC2-[(1-methyl-6-oxopyridazin-4-yl)methylidene]propanedinitrile
SMILESCn1ncc(C=C(C#N)C#N)cc1=O
InChIInChI=1S/C9H6N4O/c1-13-9(14)3-7(6-12-13)2-8(4-10)5-11/h2-3,6H,1H3
InChIKeyNHUIPSWLJQIKTN-UHFFFAOYSA-N
MW186.17 g/mol
LogP0.21
Rot. Bonds1

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

2-[(1-methyl-6-oxopyridazin-4-yl)methylidene]propanedinitrile (PubChem CID 24749931) has the molecular formula C9H6N4O and a molecular weight of 186.17 g/mol. Its IUPAC name is 2-[(1-methyl-6-oxopyridazin-4-yl)methylidene]propanedinitrile.

Molecular Properties

Compound Name2-[(1-methyl-6-oxopyridazin-4-yl)methylidene]propanedinitrile
PubChem CID24749931
Molecular FormulaC9H6N4O
Molecular Weight186.17 g/mol
Exact Mass186.05
IUPAC Name2-[(1-methyl-6-oxopyridazin-4-yl)methylidene]propanedinitrile
SMILESCn1ncc(C=C(C#N)C#N)cc1=O
InChIInChI=1S/C9H6N4O/c1-13-9(14)3-7(6-12-13)2-8(4-10)5-11/h2-3,6H,1H3
InChIKeyNHUIPSWLJQIKTN-UHFFFAOYSA-N
XLogP0.21
TPSA82.47 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds1
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500186.17
LogP ≤ 50.21
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-methyl-6-oxopyridazin-4-yl)methylidene]propanedinitrile?
The IUPAC name of 2-[(1-methyl-6-oxopyridazin-4-yl)methylidene]propanedinitrile (CID 24749931) is 2-[(1-methyl-6-oxopyridazin-4-yl)methylidene]propanedinitrile.
What is the SMILES notation for 2-[(1-methyl-6-oxopyridazin-4-yl)methylidene]propanedinitrile?
The canonical SMILES for 2-[(1-methyl-6-oxopyridazin-4-yl)methylidene]propanedinitrile is Cn1ncc(C=C(C#N)C#N)cc1=O.
What is the InChIKey of 2-[(1-methyl-6-oxopyridazin-4-yl)methylidene]propanedinitrile?
The InChIKey is NHUIPSWLJQIKTN-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H6N4O/c1-13-9(14)3-7(6-12-13)2-8(4-10)5-11/h2-3,6H,1H3.
What are the key properties of 2-[(1-methyl-6-oxopyridazin-4-yl)methylidene]propanedinitrile?
2-[(1-methyl-6-oxopyridazin-4-yl)methylidene]propanedinitrile has a molecular weight of 186.17 g/mol, XLogP of 0.21, 1 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(1-methyl-6-oxopyridazin-4-yl)methylidene]propanedinitrile is sourced from PubChem (CID 24749931), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).