5,6-dimethyl-3-(2-methyl-3,5-dioxopiperazin-1-yl)pyridazine-4-carbonitrile

C12H13N5O2 — CID 66076013

IUPAC5,6-dimethyl-3-(2-methyl-3,5-dioxopiperazin-1-yl)pyridazine-4-carbonitrile
SMILESCc1nnc(N2CC(=O)NC(=O)C2C)c(C#N)c1C
InChIInChI=1S/C12H13N5O2/c1-6-7(2)15-16-11(9(6)4-13)17-5-10(18)14-12(19)8(17)3/h8H,5H2,1-3H3,(H,14,18,19)
InChIKeyLZNWYCUNGISSET-UHFFFAOYSA-N
MW259.27 g/mol
LogP-0.18
Rot. Bonds1

About 5,6-dimethyl-3-(2-methyl-3,5-dioxopiperazin-1-yl)pyridazine-4-carbonitrile

5,6-dimethyl-3-(2-methyl-3,5-dioxopiperazin-1-yl)pyridazine-4-carbonitrile (PubChem CID 66076013) has the molecular formula C12H13N5O2 and a molecular weight of 259.27 g/mol. Its IUPAC name is 5,6-dimethyl-3-(2-methyl-3,5-dioxopiperazin-1-yl)pyridazine-4-carbonitrile.

Molecular Properties

Compound Name5,6-dimethyl-3-(2-methyl-3,5-dioxopiperazin-1-yl)pyridazine-4-carbonitrile
PubChem CID66076013
Molecular FormulaC12H13N5O2
Molecular Weight259.27 g/mol
Exact Mass259.11
IUPAC Name5,6-dimethyl-3-(2-methyl-3,5-dioxopiperazin-1-yl)pyridazine-4-carbonitrile
SMILESCc1nnc(N2CC(=O)NC(=O)C2C)c(C#N)c1C
InChIInChI=1S/C12H13N5O2/c1-6-7(2)15-16-11(9(6)4-13)17-5-10(18)14-12(19)8(17)3/h8H,5H2,1-3H3,(H,14,18,19)
InChIKeyLZNWYCUNGISSET-UHFFFAOYSA-N
XLogP-0.18
TPSA98.98 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds1
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500259.27
LogP ≤ 5-0.18
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 5,6-dimethyl-3-(2-methyl-3,5-dioxopiperazin-1-yl)pyridazine-4-carbonitrile?
The IUPAC name of 5,6-dimethyl-3-(2-methyl-3,5-dioxopiperazin-1-yl)pyridazine-4-carbonitrile (CID 66076013) is 5,6-dimethyl-3-(2-methyl-3,5-dioxopiperazin-1-yl)pyridazine-4-carbonitrile.
What is the SMILES notation for 5,6-dimethyl-3-(2-methyl-3,5-dioxopiperazin-1-yl)pyridazine-4-carbonitrile?
The canonical SMILES for 5,6-dimethyl-3-(2-methyl-3,5-dioxopiperazin-1-yl)pyridazine-4-carbonitrile is Cc1nnc(N2CC(=O)NC(=O)C2C)c(C#N)c1C.
What is the InChIKey of 5,6-dimethyl-3-(2-methyl-3,5-dioxopiperazin-1-yl)pyridazine-4-carbonitrile?
The InChIKey is LZNWYCUNGISSET-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13N5O2/c1-6-7(2)15-16-11(9(6)4-13)17-5-10(18)14-12(19)8(17)3/h8H,5H2,1-3H3,(H,14,18,19).
What are the key properties of 5,6-dimethyl-3-(2-methyl-3,5-dioxopiperazin-1-yl)pyridazine-4-carbonitrile?
5,6-dimethyl-3-(2-methyl-3,5-dioxopiperazin-1-yl)pyridazine-4-carbonitrile has a molecular weight of 259.27 g/mol, XLogP of -0.18, 1 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5,6-dimethyl-3-(2-methyl-3,5-dioxopiperazin-1-yl)pyridazine-4-carbonitrile is sourced from PubChem (CID 66076013), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).