2-(3,3-dimethylbutyl)-5-methyl-3-oxopyridazine-4-carbonitrile

C12H17N3O — CID 143774232

IUPAC2-(3,3-dimethylbutyl)-5-methyl-3-oxopyridazine-4-carbonitrile
SMILESCc1cnn(CCC(C)(C)C)c(=O)c1C#N
InChIInChI=1S/C12H17N3O/c1-9-8-14-15(6-5-12(2,3)4)11(16)10(9)7-13/h8H,5-6H2,1-4H3
InChIKeyXIQKRFJAFGUAJU-UHFFFAOYSA-N
MW219.29 g/mol
LogP1.86
Rot. Bonds2

About 2-(3,3-dimethylbutyl)-5-methyl-3-oxopyridazine-4-carbonitrile

2-(3,3-dimethylbutyl)-5-methyl-3-oxopyridazine-4-carbonitrile (PubChem CID 143774232) has the molecular formula C12H17N3O and a molecular weight of 219.29 g/mol. Its IUPAC name is 2-(3,3-dimethylbutyl)-5-methyl-3-oxopyridazine-4-carbonitrile.

Molecular Properties

Compound Name2-(3,3-dimethylbutyl)-5-methyl-3-oxopyridazine-4-carbonitrile
PubChem CID143774232
Molecular FormulaC12H17N3O
Molecular Weight219.29 g/mol
Exact Mass219.14
IUPAC Name2-(3,3-dimethylbutyl)-5-methyl-3-oxopyridazine-4-carbonitrile
SMILESCc1cnn(CCC(C)(C)C)c(=O)c1C#N
InChIInChI=1S/C12H17N3O/c1-9-8-14-15(6-5-12(2,3)4)11(16)10(9)7-13/h8H,5-6H2,1-4H3
InChIKeyXIQKRFJAFGUAJU-UHFFFAOYSA-N
XLogP1.86
TPSA58.68 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500219.29
LogP ≤ 51.86
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

4,5-dicyano-2-ethylpyridazin-3-(2H)-one
CID 19081369
4,5-Ditert-butyl-2-propylpyridazin-3-one
CID 23552383
2-(3,3-Dimethylbutyl)-5-hydroxy-3-oxopyridazine-4-carbonitrile
CID 57604940
2-(3,3-Dimethylbutyl)-5-methoxy-3-oxopyridazine-4-carbonitrile
CID 57605001
2-Butyl-5-chloro-3-oxopyridazine-4-carbonitrile
CID 140970586
2,2-Dimethyl-5-(4-methyl-6-oxopyridazin-1-yl)pentanenitrile
CID 106548668
2,2-Dimethyl-4-(4-methyl-6-oxopyridazin-1-yl)butanenitrile
CID 106548685
2,2-Dimethyl-6-(4-methyl-6-oxopyridazin-1-yl)hexanenitrile
CID 113868166

Frequently Asked Questions

What is the IUPAC name of 2-(3,3-dimethylbutyl)-5-methyl-3-oxopyridazine-4-carbonitrile?
The IUPAC name of 2-(3,3-dimethylbutyl)-5-methyl-3-oxopyridazine-4-carbonitrile (CID 143774232) is 2-(3,3-dimethylbutyl)-5-methyl-3-oxopyridazine-4-carbonitrile.
What is the SMILES notation for 2-(3,3-dimethylbutyl)-5-methyl-3-oxopyridazine-4-carbonitrile?
The canonical SMILES for 2-(3,3-dimethylbutyl)-5-methyl-3-oxopyridazine-4-carbonitrile is Cc1cnn(CCC(C)(C)C)c(=O)c1C#N.
What is the InChIKey of 2-(3,3-dimethylbutyl)-5-methyl-3-oxopyridazine-4-carbonitrile?
The InChIKey is XIQKRFJAFGUAJU-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H17N3O/c1-9-8-14-15(6-5-12(2,3)4)11(16)10(9)7-13/h8H,5-6H2,1-4H3.
What are the key properties of 2-(3,3-dimethylbutyl)-5-methyl-3-oxopyridazine-4-carbonitrile?
2-(3,3-dimethylbutyl)-5-methyl-3-oxopyridazine-4-carbonitrile has a molecular weight of 219.29 g/mol, XLogP of 1.86, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3,3-dimethylbutyl)-5-methyl-3-oxopyridazine-4-carbonitrile is sourced from PubChem (CID 143774232), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).