2-(3,3-dimethyl-2-oxobutyl)-5,6-dimethyl-3-oxopyridazine-4-carbonitrile

C13H17N3O2 — CID 8537229

IUPAC2-(3,3-dimethyl-2-oxobutyl)-5,6-dimethyl-3-oxopyridazine-4-carbonitrile
SMILESCc1nn(CC(=O)C(C)(C)C)c(=O)c(C#N)c1C
InChIInChI=1S/C13H17N3O2/c1-8-9(2)15-16(12(18)10(8)6-14)7-11(17)13(3,4)5/h7H2,1-5H3
InChIKeyGSZVDFHDARDDIR-UHFFFAOYSA-N
MW247.30 g/mol
LogP1.35
Rot. Bonds2

About 2-(3,3-dimethyl-2-oxobutyl)-5,6-dimethyl-3-oxopyridazine-4-carbonitrile

2-(3,3-dimethyl-2-oxobutyl)-5,6-dimethyl-3-oxopyridazine-4-carbonitrile (PubChem CID 8537229) has the molecular formula C13H17N3O2 and a molecular weight of 247.30 g/mol. Its IUPAC name is 2-(3,3-dimethyl-2-oxobutyl)-5,6-dimethyl-3-oxopyridazine-4-carbonitrile.

Molecular Properties

Compound Name2-(3,3-dimethyl-2-oxobutyl)-5,6-dimethyl-3-oxopyridazine-4-carbonitrile
PubChem CID8537229
Molecular FormulaC13H17N3O2
Molecular Weight247.30 g/mol
Exact Mass247.13
IUPAC Name2-(3,3-dimethyl-2-oxobutyl)-5,6-dimethyl-3-oxopyridazine-4-carbonitrile
SMILESCc1nn(CC(=O)C(C)(C)C)c(=O)c(C#N)c1C
InChIInChI=1S/C13H17N3O2/c1-8-9(2)15-16(12(18)10(8)6-14)7-11(17)13(3,4)5/h7H2,1-5H3
InChIKeyGSZVDFHDARDDIR-UHFFFAOYSA-N
XLogP1.35
TPSA75.75 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500247.30
LogP ≤ 51.35
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-(3,3-dimethyl-2-oxobutyl)-5,6-dimethyl-3-oxopyridazine-4-carbonitrile?
The IUPAC name of 2-(3,3-dimethyl-2-oxobutyl)-5,6-dimethyl-3-oxopyridazine-4-carbonitrile (CID 8537229) is 2-(3,3-dimethyl-2-oxobutyl)-5,6-dimethyl-3-oxopyridazine-4-carbonitrile.
What is the SMILES notation for 2-(3,3-dimethyl-2-oxobutyl)-5,6-dimethyl-3-oxopyridazine-4-carbonitrile?
The canonical SMILES for 2-(3,3-dimethyl-2-oxobutyl)-5,6-dimethyl-3-oxopyridazine-4-carbonitrile is Cc1nn(CC(=O)C(C)(C)C)c(=O)c(C#N)c1C.
What is the InChIKey of 2-(3,3-dimethyl-2-oxobutyl)-5,6-dimethyl-3-oxopyridazine-4-carbonitrile?
The InChIKey is GSZVDFHDARDDIR-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17N3O2/c1-8-9(2)15-16(12(18)10(8)6-14)7-11(17)13(3,4)5/h7H2,1-5H3.
What are the key properties of 2-(3,3-dimethyl-2-oxobutyl)-5,6-dimethyl-3-oxopyridazine-4-carbonitrile?
2-(3,3-dimethyl-2-oxobutyl)-5,6-dimethyl-3-oxopyridazine-4-carbonitrile has a molecular weight of 247.30 g/mol, XLogP of 1.35, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3,3-dimethyl-2-oxobutyl)-5,6-dimethyl-3-oxopyridazine-4-carbonitrile is sourced from PubChem (CID 8537229), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).