3,4-diethyl-6-oxo-1H-pyridazine-5-carbonitrile

C9H11N3O — CID 50987853

IUPAC3,4-diethyl-6-oxo-1H-pyridazine-5-carbonitrile
SMILESCCc1n[nH]c(=O)c(C#N)c1CC
InChIInChI=1S/C9H11N3O/c1-3-6-7(5-10)9(13)12-11-8(6)4-2/h3-4H2,1-2H3,(H,12,13)
InChIKeyKKBDFDHBKIFPIO-UHFFFAOYSA-N
MW177.21 g/mol
LogP0.77
Rot. Bonds2

About 3,4-diethyl-6-oxo-1H-pyridazine-5-carbonitrile

3,4-diethyl-6-oxo-1H-pyridazine-5-carbonitrile (PubChem CID 50987853) has the molecular formula C9H11N3O and a molecular weight of 177.21 g/mol. Its IUPAC name is 3,4-diethyl-6-oxo-1H-pyridazine-5-carbonitrile.

Molecular Properties

Compound Name3,4-diethyl-6-oxo-1H-pyridazine-5-carbonitrile
PubChem CID50987853
Molecular FormulaC9H11N3O
Molecular Weight177.21 g/mol
Exact Mass177.09
IUPAC Name3,4-diethyl-6-oxo-1H-pyridazine-5-carbonitrile
SMILESCCc1n[nH]c(=O)c(C#N)c1CC
InChIInChI=1S/C9H11N3O/c1-3-6-7(5-10)9(13)12-11-8(6)4-2/h3-4H2,1-2H3,(H,12,13)
InChIKeyKKBDFDHBKIFPIO-UHFFFAOYSA-N
XLogP0.77
TPSA69.54 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500177.21
LogP ≤ 50.77
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 3,4-diethyl-6-oxo-1H-pyridazine-5-carbonitrile?
The IUPAC name of 3,4-diethyl-6-oxo-1H-pyridazine-5-carbonitrile (CID 50987853) is 3,4-diethyl-6-oxo-1H-pyridazine-5-carbonitrile.
What is the SMILES notation for 3,4-diethyl-6-oxo-1H-pyridazine-5-carbonitrile?
The canonical SMILES for 3,4-diethyl-6-oxo-1H-pyridazine-5-carbonitrile is CCc1n[nH]c(=O)c(C#N)c1CC.
What is the InChIKey of 3,4-diethyl-6-oxo-1H-pyridazine-5-carbonitrile?
The InChIKey is KKBDFDHBKIFPIO-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H11N3O/c1-3-6-7(5-10)9(13)12-11-8(6)4-2/h3-4H2,1-2H3,(H,12,13).
What are the key properties of 3,4-diethyl-6-oxo-1H-pyridazine-5-carbonitrile?
3,4-diethyl-6-oxo-1H-pyridazine-5-carbonitrile has a molecular weight of 177.21 g/mol, XLogP of 0.77, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3,4-diethyl-6-oxo-1H-pyridazine-5-carbonitrile is sourced from PubChem (CID 50987853), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).