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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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).