2-[2-(3,4-dimethylphenyl)-2-oxoethyl]-5,6-dimethyl-3-oxopyridazine-4-carbonitrile

C17H17N3O2 — CID 9380332

IUPAC2-[2-(3,4-dimethylphenyl)-2-oxoethyl]-5,6-dimethyl-3-oxopyridazine-4-carbonitrile
SMILESCc1ccc(C(=O)Cn2nc(C)c(C)c(C#N)c2=O)cc1C
InChIInChI=1S/C17H17N3O2/c1-10-5-6-14(7-11(10)2)16(21)9-20-17(22)15(8-18)12(3)13(4)19-20/h5-7H,9H2,1-4H3
InChIKeyNTHQKWTYGLOPSU-UHFFFAOYSA-N
MW295.34 g/mol
LogP2.23
Rot. Bonds3

About 2-[2-(3,4-dimethylphenyl)-2-oxoethyl]-5,6-dimethyl-3-oxopyridazine-4-carbonitrile

2-[2-(3,4-dimethylphenyl)-2-oxoethyl]-5,6-dimethyl-3-oxopyridazine-4-carbonitrile (PubChem CID 9380332) has the molecular formula C17H17N3O2 and a molecular weight of 295.34 g/mol. Its IUPAC name is 2-[2-(3,4-dimethylphenyl)-2-oxoethyl]-5,6-dimethyl-3-oxopyridazine-4-carbonitrile.

Molecular Properties

Compound Name2-[2-(3,4-dimethylphenyl)-2-oxoethyl]-5,6-dimethyl-3-oxopyridazine-4-carbonitrile
PubChem CID9380332
Molecular FormulaC17H17N3O2
Molecular Weight295.34 g/mol
Exact Mass295.13
IUPAC Name2-[2-(3,4-dimethylphenyl)-2-oxoethyl]-5,6-dimethyl-3-oxopyridazine-4-carbonitrile
SMILESCc1ccc(C(=O)Cn2nc(C)c(C)c(C#N)c2=O)cc1C
InChIInChI=1S/C17H17N3O2/c1-10-5-6-14(7-11(10)2)16(21)9-20-17(22)15(8-18)12(3)13(4)19-20/h5-7H,9H2,1-4H3
InChIKeyNTHQKWTYGLOPSU-UHFFFAOYSA-N
XLogP2.23
TPSA75.75 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500295.34
LogP ≤ 52.23
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

5,6-dimethyl-3-oxo-2-[2-oxo-2-[3-(trifluoromethyl)phenyl]ethyl]pyridazine-4-carbonitrile
CID 35300541
2-[2-(1-acetyl-2-methyl-2,3-dihydroindol-5-yl)-2-oxoethyl]-5,6-dimethyl-3-oxopyridazine-4-carbonitrile
CID 47027014
2-(5-cyano-3,4-dimethyl-6-oxopyridazin-1-yl)-N-(2,5-dimethylphenyl)acetamide
CID 8537519
2-[2-[2,5-dimethyl-1-(2-methylphenyl)pyrrol-3-yl]-2-oxoethyl]-5,6-dimethyl-3-oxopyridazine-4-carbonitrile
CID 47046542
2-(3,3-dimethyl-2-oxobutyl)-5,6-dimethyl-3-oxopyridazine-4-carbonitrile
CID 8537229
dimethyl 2-[[2-(5-cyano-3,4-dimethyl-6-oxopyridazin-1-yl)acetyl]amino]benzene-1,4-dicarboxylate
CID 8537509
N-(2-chloro-4,6-dimethylphenyl)-2-(5-cyano-3,4-dimethyl-6-oxopyridazin-1-yl)acetamide
CID 8538150
2-(5-cyano-3,4-dimethyl-6-oxopyridazin-1-yl)-N-(2,5-dichlorophenyl)acetamide
CID 8537439
5,6-dimethyl-3-oxo-2-[[4-(pyrrolidine-1-carbonyl)phenyl]methyl]pyridazine-4-carbonitrile
CID 35300920
2-(5-cyano-3,4-dimethyl-6-oxopyridazin-1-yl)-N-[3,5-dimethyl-1-(4-methylphenyl)pyrazol-4-yl]acetamide
CID 38979073
2-[2-hydroxy-3-(2,3,6-trimethylphenoxy)propyl]-5,6-dimethyl-3-oxopyridazine-4-carbonitrile
CID 51077719
2-[2-[4-(4-acetyl-2-fluorophenyl)piperazin-1-yl]-2-oxoethyl]-5,6-dimethyl-3-oxopyridazine-4-carbonitrile
CID 24668590

Frequently Asked Questions

What is the IUPAC name of 2-[2-(3,4-dimethylphenyl)-2-oxoethyl]-5,6-dimethyl-3-oxopyridazine-4-carbonitrile?
The IUPAC name of 2-[2-(3,4-dimethylphenyl)-2-oxoethyl]-5,6-dimethyl-3-oxopyridazine-4-carbonitrile (CID 9380332) is 2-[2-(3,4-dimethylphenyl)-2-oxoethyl]-5,6-dimethyl-3-oxopyridazine-4-carbonitrile.
What is the SMILES notation for 2-[2-(3,4-dimethylphenyl)-2-oxoethyl]-5,6-dimethyl-3-oxopyridazine-4-carbonitrile?
The canonical SMILES for 2-[2-(3,4-dimethylphenyl)-2-oxoethyl]-5,6-dimethyl-3-oxopyridazine-4-carbonitrile is Cc1ccc(C(=O)Cn2nc(C)c(C)c(C#N)c2=O)cc1C.
What is the InChIKey of 2-[2-(3,4-dimethylphenyl)-2-oxoethyl]-5,6-dimethyl-3-oxopyridazine-4-carbonitrile?
The InChIKey is NTHQKWTYGLOPSU-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H17N3O2/c1-10-5-6-14(7-11(10)2)16(21)9-20-17(22)15(8-18)12(3)13(4)19-20/h5-7H,9H2,1-4H3.
What are the key properties of 2-[2-(3,4-dimethylphenyl)-2-oxoethyl]-5,6-dimethyl-3-oxopyridazine-4-carbonitrile?
2-[2-(3,4-dimethylphenyl)-2-oxoethyl]-5,6-dimethyl-3-oxopyridazine-4-carbonitrile has a molecular weight of 295.34 g/mol, XLogP of 2.23, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-(3,4-dimethylphenyl)-2-oxoethyl]-5,6-dimethyl-3-oxopyridazine-4-carbonitrile is sourced from PubChem (CID 9380332), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).