N-(2-cyanoethyl)-2-(4,5-dimethyl-3,6-dioxo-1H-pyridazin-2-yl)-N-methylacetamide

C12H16N4O3 — CID 63271393

IUPACN-(2-cyanoethyl)-2-(4,5-dimethyl-3,6-dioxo-1H-pyridazin-2-yl)-N-methylacetamide
SMILESCc1c(C)c(=O)n(CC(=O)N(C)CCC#N)[nH]c1=O
InChIInChI=1S/C12H16N4O3/c1-8-9(2)12(19)16(14-11(8)18)7-10(17)15(3)6-4-5-13/h4,6-7H2,1-3H3,(H,14,18)
InChIKeyUQGKRGMYTOLXOH-UHFFFAOYSA-N
MW264.28 g/mol
LogP-0.47
Rot. Bonds4

About N-(2-cyanoethyl)-2-(4,5-dimethyl-3,6-dioxo-1H-pyridazin-2-yl)-N-methylacetamide

N-(2-cyanoethyl)-2-(4,5-dimethyl-3,6-dioxo-1H-pyridazin-2-yl)-N-methylacetamide (PubChem CID 63271393) has the molecular formula C12H16N4O3 and a molecular weight of 264.28 g/mol. Its IUPAC name is N-(2-cyanoethyl)-2-(4,5-dimethyl-3,6-dioxo-1H-pyridazin-2-yl)-N-methylacetamide.

Molecular Properties

Compound NameN-(2-cyanoethyl)-2-(4,5-dimethyl-3,6-dioxo-1H-pyridazin-2-yl)-N-methylacetamide
PubChem CID63271393
Molecular FormulaC12H16N4O3
Molecular Weight264.28 g/mol
Exact Mass264.12
IUPAC NameN-(2-cyanoethyl)-2-(4,5-dimethyl-3,6-dioxo-1H-pyridazin-2-yl)-N-methylacetamide
SMILESCc1c(C)c(=O)n(CC(=O)N(C)CCC#N)[nH]c1=O
InChIInChI=1S/C12H16N4O3/c1-8-9(2)12(19)16(14-11(8)18)7-10(17)15(3)6-4-5-13/h4,6-7H2,1-3H3,(H,14,18)
InChIKeyUQGKRGMYTOLXOH-UHFFFAOYSA-N
XLogP-0.47
TPSA98.96 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500264.28
LogP ≤ 5-0.47
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

N-(2-cyanoethyl)-N-methyl-2-(4-methyl-6-oxopyrimidin-1-yl)acetamide
CID 61225137
N-(2-cyanoethyl)-N-methyl-2-(4-oxo-1-pyridinyl)acetamide
CID 62880165
N-(2-cyanoethyl)-2-(4,5-dimethyl-2-oxo-1,3-thiazol-3-yl)-N-methylacetamide
CID 61406326
1-[2-[2-cyanoethyl(methyl)amino]-2-oxoethyl]-6-methyl-2-oxopyridine-3-carboxylic acid
CID 82099942
N-(2-cyanoethyl)-N-methyl-2-(4-methyl-2-oxo-1-pyridinyl)acetamide
CID 55152553
2-(2-bromoprop-2-enyl)-4,5-dimethyl-1H-pyridazine-3,6-dione
CID 130643113
N-(2-cyanoethyl)-2-hydroxy-N-methylacetamide
CID 43289856
N-(2-cyanoethyl)-N-methylpropanamide
CID 21036687
N-(2-cyanoethyl)-2-(2,5-dioxo-4-propylimidazolidin-1-yl)-N-methylacetamide
CID 43289129
N-(2-cyanoethyl)-N-methyl-2-thiomorpholin-4-ylacetamide
CID 43288869
2-(1,4-dioxo-3H-phthalazin-2-yl)-N-methyl-N-(3,3,3-trifluoropropyl)acetamide
CID 86833526
N-(2-cyanoethyl)-N-methyl-2-[(3R)-3-methylpiperazin-1-yl]acetamide
CID 104975233

Frequently Asked Questions

What is the IUPAC name of N-(2-cyanoethyl)-2-(4,5-dimethyl-3,6-dioxo-1H-pyridazin-2-yl)-N-methylacetamide?
The IUPAC name of N-(2-cyanoethyl)-2-(4,5-dimethyl-3,6-dioxo-1H-pyridazin-2-yl)-N-methylacetamide (CID 63271393) is N-(2-cyanoethyl)-2-(4,5-dimethyl-3,6-dioxo-1H-pyridazin-2-yl)-N-methylacetamide.
What is the SMILES notation for N-(2-cyanoethyl)-2-(4,5-dimethyl-3,6-dioxo-1H-pyridazin-2-yl)-N-methylacetamide?
The canonical SMILES for N-(2-cyanoethyl)-2-(4,5-dimethyl-3,6-dioxo-1H-pyridazin-2-yl)-N-methylacetamide is Cc1c(C)c(=O)n(CC(=O)N(C)CCC#N)[nH]c1=O.
What is the InChIKey of N-(2-cyanoethyl)-2-(4,5-dimethyl-3,6-dioxo-1H-pyridazin-2-yl)-N-methylacetamide?
The InChIKey is UQGKRGMYTOLXOH-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16N4O3/c1-8-9(2)12(19)16(14-11(8)18)7-10(17)15(3)6-4-5-13/h4,6-7H2,1-3H3,(H,14,18).
What are the key properties of N-(2-cyanoethyl)-2-(4,5-dimethyl-3,6-dioxo-1H-pyridazin-2-yl)-N-methylacetamide?
N-(2-cyanoethyl)-2-(4,5-dimethyl-3,6-dioxo-1H-pyridazin-2-yl)-N-methylacetamide has a molecular weight of 264.28 g/mol, XLogP of -0.47, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2-cyanoethyl)-2-(4,5-dimethyl-3,6-dioxo-1H-pyridazin-2-yl)-N-methylacetamide is sourced from PubChem (CID 63271393), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).