3-(2-chloroethylsulfonyl)-5,6-diethylpyridazine-4-carbonitrile

C11H14ClN3O2S — CID 80514371

IUPAC3-(2-chloroethylsulfonyl)-5,6-diethylpyridazine-4-carbonitrile
SMILESCCc1nnc(S(=O)(=O)CCCl)c(C#N)c1CC
InChIInChI=1S/C11H14ClN3O2S/c1-3-8-9(7-13)11(15-14-10(8)4-2)18(16,17)6-5-12/h3-6H2,1-2H3
InChIKeyUZNNHVJUWMDIFL-UHFFFAOYSA-N
MW287.77 g/mol
LogP1.49
Rot. Bonds5

About 3-(2-chloroethylsulfonyl)-5,6-diethylpyridazine-4-carbonitrile

3-(2-chloroethylsulfonyl)-5,6-diethylpyridazine-4-carbonitrile (PubChem CID 80514371) has the molecular formula C11H14ClN3O2S and a molecular weight of 287.77 g/mol. Its IUPAC name is 3-(2-chloroethylsulfonyl)-5,6-diethylpyridazine-4-carbonitrile.

Molecular Properties

Compound Name3-(2-chloroethylsulfonyl)-5,6-diethylpyridazine-4-carbonitrile
PubChem CID80514371
Molecular FormulaC11H14ClN3O2S
Molecular Weight287.77 g/mol
Exact Mass287.05
IUPAC Name3-(2-chloroethylsulfonyl)-5,6-diethylpyridazine-4-carbonitrile
SMILESCCc1nnc(S(=O)(=O)CCCl)c(C#N)c1CC
InChIInChI=1S/C11H14ClN3O2S/c1-3-8-9(7-13)11(15-14-10(8)4-2)18(16,17)6-5-12/h3-6H2,1-2H3
InChIKeyUZNNHVJUWMDIFL-UHFFFAOYSA-N
XLogP1.49
TPSA83.71 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500287.77
LogP ≤ 51.49
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

5,6-diethyl-3-(1-methylsulfonylpropan-2-ylamino)pyridazine-4-carbonitrile
CID 80509663
3-(3-chloro-2-methylpropyl)sulfanyl-5,6-diethylpyridazine-4-carbonitrile
CID 80514725
5,6-diethyl-3-[methyl(1-methylsulfanylpropan-2-yl)amino]pyridazine-4-carbonitrile
CID 112659545
3-(2-amino-2-ethylbutoxy)-5,6-diethylpyridazine-4-carbonitrile
CID 80516444
3-azido-5,6-diethylpyridazine-4-carbonitrile
CID 80583621
5,6-diethyl-3-(pentan-3-ylamino)pyridazine-4-carbonitrile
CID 80501749
5,6-diethyl-3-(prop-2-ynylamino)pyridazine-4-carbonitrile
CID 80509398
3-[bis(2-methylpropyl)amino]-5,6-diethylpyridazine-4-carbonitrile
CID 80504557
5,6-diethyl-3-(3-methylbutan-2-yloxy)pyridazine-4-carbonitrile
CID 80510829
5,6-diethyl-3-prop-2-enoxypyridazine-4-carbonitrile
CID 80510752
2,3,5,6-tetrachloro-4-(2-chloroethylsulfonyl)benzonitrile
CID 90673200
3-(3,5-dioxopiperazin-1-yl)-5,6-diethylpyridazine-4-carbonitrile
CID 80510131

Frequently Asked Questions

What is the IUPAC name of 3-(2-chloroethylsulfonyl)-5,6-diethylpyridazine-4-carbonitrile?
The IUPAC name of 3-(2-chloroethylsulfonyl)-5,6-diethylpyridazine-4-carbonitrile (CID 80514371) is 3-(2-chloroethylsulfonyl)-5,6-diethylpyridazine-4-carbonitrile.
What is the SMILES notation for 3-(2-chloroethylsulfonyl)-5,6-diethylpyridazine-4-carbonitrile?
The canonical SMILES for 3-(2-chloroethylsulfonyl)-5,6-diethylpyridazine-4-carbonitrile is CCc1nnc(S(=O)(=O)CCCl)c(C#N)c1CC.
What is the InChIKey of 3-(2-chloroethylsulfonyl)-5,6-diethylpyridazine-4-carbonitrile?
The InChIKey is UZNNHVJUWMDIFL-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H14ClN3O2S/c1-3-8-9(7-13)11(15-14-10(8)4-2)18(16,17)6-5-12/h3-6H2,1-2H3.
What are the key properties of 3-(2-chloroethylsulfonyl)-5,6-diethylpyridazine-4-carbonitrile?
3-(2-chloroethylsulfonyl)-5,6-diethylpyridazine-4-carbonitrile has a molecular weight of 287.77 g/mol, XLogP of 1.49, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2-chloroethylsulfonyl)-5,6-diethylpyridazine-4-carbonitrile is sourced from PubChem (CID 80514371), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).