methyl 4-[(4,5-dimethyl-3,6-dioxo-1H-pyridazin-2-yl)methyl]benzoate

C15H16N2O4 — CID 63271259

IUPACmethyl 4-[(4,5-dimethyl-3,6-dioxo-1H-pyridazin-2-yl)methyl]benzoate
SMILESCOC(=O)c1ccc(Cn2[nH]c(=O)c(C)c(C)c2=O)cc1
InChIInChI=1S/C15H16N2O4/c1-9-10(2)14(19)17(16-13(9)18)8-11-4-6-12(7-5-11)15(20)21-3/h4-7H,8H2,1-3H3,(H,16,18)
InChIKeyLIUCWXPSGXEWBI-UHFFFAOYSA-N
MW288.30 g/mol
LogP0.99
Rot. Bonds3

About methyl 4-[(4,5-dimethyl-3,6-dioxo-1H-pyridazin-2-yl)methyl]benzoate

methyl 4-[(4,5-dimethyl-3,6-dioxo-1H-pyridazin-2-yl)methyl]benzoate (PubChem CID 63271259) has the molecular formula C15H16N2O4 and a molecular weight of 288.30 g/mol. Its IUPAC name is methyl 4-[(4,5-dimethyl-3,6-dioxo-1H-pyridazin-2-yl)methyl]benzoate.

Molecular Properties

Compound Namemethyl 4-[(4,5-dimethyl-3,6-dioxo-1H-pyridazin-2-yl)methyl]benzoate
PubChem CID63271259
Molecular FormulaC15H16N2O4
Molecular Weight288.30 g/mol
Exact Mass288.11
IUPAC Namemethyl 4-[(4,5-dimethyl-3,6-dioxo-1H-pyridazin-2-yl)methyl]benzoate
SMILESCOC(=O)c1ccc(Cn2[nH]c(=O)c(C)c(C)c2=O)cc1
InChIInChI=1S/C15H16N2O4/c1-9-10(2)14(19)17(16-13(9)18)8-11-4-6-12(7-5-11)15(20)21-3/h4-7H,8H2,1-3H3,(H,16,18)
InChIKeyLIUCWXPSGXEWBI-UHFFFAOYSA-N
XLogP0.99
TPSA81.16 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500288.30
LogP ≤ 50.99
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze methyl 4-[(4,5-dimethyl-3,6-dioxo-1H-pyridazin-2-yl)methyl]benzoate with MolForge

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Related Compounds

5-[(4,5-dimethyl-3,6-dioxo-1H-pyridazin-2-yl)methyl]furan-2-carbohydrazide
CID 63578730
methyl 4-[(2-oxo-1-pyridinyl)methyl]benzoate
CID 28833817
4-[(4,5-dimethyl-3,6-dioxo-1H-pyridazin-2-yl)methyl]-3-fluorobenzoic acid
CID 63271695
methyl 4-[(4-methyl-6-oxopyrimidin-1-yl)methyl]benzoate
CID 61224361
methyl 4-[(5-oxo-1,4-diazepan-1-yl)methyl]benzoate
CID 60711017
methyl 4-(1,2,4-triazol-4-ylmethyl)benzoate
CID 56737284
methyl 4-(azocan-1-ylmethyl)benzoate
CID 28829596
methyl 1-[(4-methylphenyl)methyl]-5-oxo-2H-triazole-4-carboxylate
CID 94830102
methyl 4-[(4-ethyl-2,3-dioxopiperazin-1-yl)methyl]benzoate
CID 28942654
methyl 4-[(3,4-dimethylpyrrolidin-1-yl)methyl]benzoate
CID 79038440
methyl 4-[[(2S,5R)-2,5-dimethylpyrrolidin-1-yl]methyl]benzoate
CID 124570084
methyl 4-[3-(4-methoxycarbonylphenyl)propyl]benzoate
CID 4063050

Frequently Asked Questions

What is the IUPAC name of methyl 4-[(4,5-dimethyl-3,6-dioxo-1H-pyridazin-2-yl)methyl]benzoate?
The IUPAC name of methyl 4-[(4,5-dimethyl-3,6-dioxo-1H-pyridazin-2-yl)methyl]benzoate (CID 63271259) is methyl 4-[(4,5-dimethyl-3,6-dioxo-1H-pyridazin-2-yl)methyl]benzoate.
What is the SMILES notation for methyl 4-[(4,5-dimethyl-3,6-dioxo-1H-pyridazin-2-yl)methyl]benzoate?
The canonical SMILES for methyl 4-[(4,5-dimethyl-3,6-dioxo-1H-pyridazin-2-yl)methyl]benzoate is COC(=O)c1ccc(Cn2[nH]c(=O)c(C)c(C)c2=O)cc1.
What is the InChIKey of methyl 4-[(4,5-dimethyl-3,6-dioxo-1H-pyridazin-2-yl)methyl]benzoate?
The InChIKey is LIUCWXPSGXEWBI-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H16N2O4/c1-9-10(2)14(19)17(16-13(9)18)8-11-4-6-12(7-5-11)15(20)21-3/h4-7H,8H2,1-3H3,(H,16,18).
What are the key properties of methyl 4-[(4,5-dimethyl-3,6-dioxo-1H-pyridazin-2-yl)methyl]benzoate?
methyl 4-[(4,5-dimethyl-3,6-dioxo-1H-pyridazin-2-yl)methyl]benzoate has a molecular weight of 288.30 g/mol, XLogP of 0.99, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[(4,5-dimethyl-3,6-dioxo-1H-pyridazin-2-yl)methyl]benzoate is sourced from PubChem (CID 63271259), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).