3-oxo-2-propan-2-ylpyridazine-4-carbonitrile

C8H9N3O — CID 171100629

IUPAC3-oxo-2-propan-2-ylpyridazine-4-carbonitrile
SMILESCC(C)n1nccc(C#N)c1=O
InChIInChI=1S/C8H9N3O/c1-6(2)11-8(12)7(5-9)3-4-10-11/h3-4,6H,1-2H3
InChIKeyDUZVFTAINNZORS-UHFFFAOYSA-N
MW163.18 g/mol
LogP0.70
Rot. Bonds1

About 3-oxo-2-propan-2-ylpyridazine-4-carbonitrile

3-oxo-2-propan-2-ylpyridazine-4-carbonitrile (PubChem CID 171100629) has the molecular formula C8H9N3O and a molecular weight of 163.18 g/mol. Its IUPAC name is 3-oxo-2-propan-2-ylpyridazine-4-carbonitrile.

Molecular Properties

Compound Name3-oxo-2-propan-2-ylpyridazine-4-carbonitrile
PubChem CID171100629
Molecular FormulaC8H9N3O
Molecular Weight163.18 g/mol
Exact Mass163.07
IUPAC Name3-oxo-2-propan-2-ylpyridazine-4-carbonitrile
SMILESCC(C)n1nccc(C#N)c1=O
InChIInChI=1S/C8H9N3O/c1-6(2)11-8(12)7(5-9)3-4-10-11/h3-4,6H,1-2H3
InChIKeyDUZVFTAINNZORS-UHFFFAOYSA-N
XLogP0.70
TPSA58.68 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500163.18
LogP ≤ 50.70
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 3-oxo-2-propan-2-ylpyridazine-4-carbonitrile?
The IUPAC name of 3-oxo-2-propan-2-ylpyridazine-4-carbonitrile (CID 171100629) is 3-oxo-2-propan-2-ylpyridazine-4-carbonitrile.
What is the SMILES notation for 3-oxo-2-propan-2-ylpyridazine-4-carbonitrile?
The canonical SMILES for 3-oxo-2-propan-2-ylpyridazine-4-carbonitrile is CC(C)n1nccc(C#N)c1=O.
What is the InChIKey of 3-oxo-2-propan-2-ylpyridazine-4-carbonitrile?
The InChIKey is DUZVFTAINNZORS-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H9N3O/c1-6(2)11-8(12)7(5-9)3-4-10-11/h3-4,6H,1-2H3.
What are the key properties of 3-oxo-2-propan-2-ylpyridazine-4-carbonitrile?
3-oxo-2-propan-2-ylpyridazine-4-carbonitrile has a molecular weight of 163.18 g/mol, XLogP of 0.70, 1 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-oxo-2-propan-2-ylpyridazine-4-carbonitrile is sourced from PubChem (CID 171100629), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).