(4E)-4-(1,1-difluorobutan-2-ylidene)-5-imino-1H-pyridazin-6-one

C8H9F2N3O — CID 168911339

IUPAC(4E)-4-(1,1-difluorobutan-2-ylidene)-5-imino-1H-pyridazin-6-one
SMILES[H]/N=C1\C(=O)NN=C\C1=C(\CC)C(F)F
InChIInChI=1S/C8H9F2N3O/c1-2-4(7(9)10)5-3-12-13-8(14)6(5)11/h3,7,11H,2H2,1H3,(H,13,14)/b5-4+,11-6-
InChIKeyVUSQKAQXZOGXGD-QTJNYWJXSA-N
MW201.18 g/mol
LogP1.09
Rot. Bonds2

About (4E)-4-(1,1-difluorobutan-2-ylidene)-5-imino-1H-pyridazin-6-one

(4E)-4-(1,1-difluorobutan-2-ylidene)-5-imino-1H-pyridazin-6-one (PubChem CID 168911339) has the molecular formula C8H9F2N3O and a molecular weight of 201.18 g/mol. Its IUPAC name is (4E)-4-(1,1-difluorobutan-2-ylidene)-5-imino-1H-pyridazin-6-one.

Molecular Properties

Compound Name(4E)-4-(1,1-difluorobutan-2-ylidene)-5-imino-1H-pyridazin-6-one
PubChem CID168911339
Molecular FormulaC8H9F2N3O
Molecular Weight201.18 g/mol
Exact Mass201.07
IUPAC Name(4E)-4-(1,1-difluorobutan-2-ylidene)-5-imino-1H-pyridazin-6-one
SMILES[H]/N=C1\C(=O)NN=C\C1=C(\CC)C(F)F
InChIInChI=1S/C8H9F2N3O/c1-2-4(7(9)10)5-3-12-13-8(14)6(5)11/h3,7,11H,2H2,1H3,(H,13,14)/b5-4+,11-6-
InChIKeyVUSQKAQXZOGXGD-QTJNYWJXSA-N
XLogP1.09
TPSA65.31 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500201.18
LogP ≤ 51.09
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (4E)-4-(1,1-difluorobutan-2-ylidene)-5-imino-1H-pyridazin-6-one?
The IUPAC name of (4E)-4-(1,1-difluorobutan-2-ylidene)-5-imino-1H-pyridazin-6-one (CID 168911339) is (4E)-4-(1,1-difluorobutan-2-ylidene)-5-imino-1H-pyridazin-6-one.
What is the SMILES notation for (4E)-4-(1,1-difluorobutan-2-ylidene)-5-imino-1H-pyridazin-6-one?
The canonical SMILES for (4E)-4-(1,1-difluorobutan-2-ylidene)-5-imino-1H-pyridazin-6-one is [H]/N=C1\C(=O)NN=C\C1=C(\CC)C(F)F.
What is the InChIKey of (4E)-4-(1,1-difluorobutan-2-ylidene)-5-imino-1H-pyridazin-6-one?
The InChIKey is VUSQKAQXZOGXGD-QTJNYWJXSA-N. The full InChI is InChI=1S/C8H9F2N3O/c1-2-4(7(9)10)5-3-12-13-8(14)6(5)11/h3,7,11H,2H2,1H3,(H,13,14)/b5-4+,11-6-.
What are the key properties of (4E)-4-(1,1-difluorobutan-2-ylidene)-5-imino-1H-pyridazin-6-one?
(4E)-4-(1,1-difluorobutan-2-ylidene)-5-imino-1H-pyridazin-6-one has a molecular weight of 201.18 g/mol, XLogP of 1.09, 2 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (4E)-4-(1,1-difluorobutan-2-ylidene)-5-imino-1H-pyridazin-6-one is sourced from PubChem (CID 168911339), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).