[2-(2-bromo-4-methylanilino)-2-oxoethyl] 3-oxo-2,4-dihydro-1H-pyridazine-6-carboxylate

C14H14BrN3O4 — CID 2424713

IUPAC[2-(2-bromo-4-methylanilino)-2-oxoethyl] 3-oxo-2,4-dihydro-1H-pyridazine-6-carboxylate
SMILESCc1ccc(NC(=O)COC(=O)C2=CCC(=O)NN2)c(Br)c1
InChIInChI=1S/C14H14BrN3O4/c1-8-2-3-10(9(15)6-8)16-13(20)7-22-14(21)11-4-5-12(19)18-17-11/h2-4,6,17H,5,7H2,1H3,(H,16,20)(H,18,19)
InChIKeyQEXBOEVMAXGMML-UHFFFAOYSA-N
MW368.19 g/mol
LogP1.15
Rot. Bonds4

About [2-(2-bromo-4-methylanilino)-2-oxoethyl] 3-oxo-2,4-dihydro-1H-pyridazine-6-carboxylate

[2-(2-bromo-4-methylanilino)-2-oxoethyl] 3-oxo-2,4-dihydro-1H-pyridazine-6-carboxylate (PubChem CID 2424713) has the molecular formula C14H14BrN3O4 and a molecular weight of 368.19 g/mol. Its IUPAC name is [2-(2-bromo-4-methylanilino)-2-oxoethyl] 3-oxo-2,4-dihydro-1H-pyridazine-6-carboxylate.

Molecular Properties

Compound Name[2-(2-bromo-4-methylanilino)-2-oxoethyl] 3-oxo-2,4-dihydro-1H-pyridazine-6-carboxylate
PubChem CID2424713
Molecular FormulaC14H14BrN3O4
Molecular Weight368.19 g/mol
Exact Mass367.02
IUPAC Name[2-(2-bromo-4-methylanilino)-2-oxoethyl] 3-oxo-2,4-dihydro-1H-pyridazine-6-carboxylate
SMILESCc1ccc(NC(=O)COC(=O)C2=CCC(=O)NN2)c(Br)c1
InChIInChI=1S/C14H14BrN3O4/c1-8-2-3-10(9(15)6-8)16-13(20)7-22-14(21)11-4-5-12(19)18-17-11/h2-4,6,17H,5,7H2,1H3,(H,16,20)(H,18,19)
InChIKeyQEXBOEVMAXGMML-UHFFFAOYSA-N
XLogP1.15
TPSA96.53 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500368.19
LogP ≤ 51.15
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Analyze [2-(2-bromo-4-methylanilino)-2-oxoethyl] 3-oxo-2,4-dihydro-1H-pyridazine-6-carboxylate with MolForge

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Related Compounds

4-O-[2-(2-bromo-4-methylanilino)-2-oxoethyl] 1-O-methyl benzene-1,4-dicarboxylate
CID 7239682
[2-(2-bromo-4-methylanilino)-2-oxoethyl] 2,4-dimethyl-6-oxopyran-3-carboxylate
CID 24533769
[2-(2-bromo-4-methylanilino)-2-oxoethyl] 4-bromo-3,5-dimethoxybenzoate
CID 27988295
4-O-[2-(2-bromo-4-methylanilino)-2-oxoethyl] 3-O,5-O-dimethyl 2,6-dimethyl-1,4-dihydropyridine-3,4,5-tricarboxylate
CID 42964074
[2-(2-bromo-4-methylanilino)-2-oxoethyl] 4-cyanobenzoate
CID 2350848
[2-(2-bromo-4-methylanilino)-2-oxoethyl] 1,3-benzodioxole-5-carboxylate
CID 2556975
[2-(2-bromo-4-methylanilino)-2-oxoethyl] 6-oxo-1-phenyl-4,5-dihydropyridazine-3-carboxylate
CID 5023016
[2-(2-bromo-4-methylanilino)-2-oxoethyl] 3,3-dimethylbutanoate
CID 7950953
[2-(2-bromo-4-methylanilino)-2-oxoethyl] 4-(methylsulfamoyl)benzoate
CID 46609022
2-O-[2-(2-bromo-4-methylanilino)-2-oxoethyl] 4-O-propan-2-yl 3,5-dimethyl-1H-pyrrole-2,4-dicarboxylate
CID 30204257
N,N'-bis(2-bromo-4-methylphenyl)butanediamide
CID 1039655
[2-(2-bromo-4-methylanilino)-2-oxoethyl] 3-chloro-4-ethoxy-5-methoxybenzoate
CID 41145743

Frequently Asked Questions

What is the IUPAC name of [2-(2-bromo-4-methylanilino)-2-oxoethyl] 3-oxo-2,4-dihydro-1H-pyridazine-6-carboxylate?
The IUPAC name of [2-(2-bromo-4-methylanilino)-2-oxoethyl] 3-oxo-2,4-dihydro-1H-pyridazine-6-carboxylate (CID 2424713) is [2-(2-bromo-4-methylanilino)-2-oxoethyl] 3-oxo-2,4-dihydro-1H-pyridazine-6-carboxylate.
What is the SMILES notation for [2-(2-bromo-4-methylanilino)-2-oxoethyl] 3-oxo-2,4-dihydro-1H-pyridazine-6-carboxylate?
The canonical SMILES for [2-(2-bromo-4-methylanilino)-2-oxoethyl] 3-oxo-2,4-dihydro-1H-pyridazine-6-carboxylate is Cc1ccc(NC(=O)COC(=O)C2=CCC(=O)NN2)c(Br)c1.
What is the InChIKey of [2-(2-bromo-4-methylanilino)-2-oxoethyl] 3-oxo-2,4-dihydro-1H-pyridazine-6-carboxylate?
The InChIKey is QEXBOEVMAXGMML-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H14BrN3O4/c1-8-2-3-10(9(15)6-8)16-13(20)7-22-14(21)11-4-5-12(19)18-17-11/h2-4,6,17H,5,7H2,1H3,(H,16,20)(H,18,19).
What are the key properties of [2-(2-bromo-4-methylanilino)-2-oxoethyl] 3-oxo-2,4-dihydro-1H-pyridazine-6-carboxylate?
[2-(2-bromo-4-methylanilino)-2-oxoethyl] 3-oxo-2,4-dihydro-1H-pyridazine-6-carboxylate has a molecular weight of 368.19 g/mol, XLogP of 1.15, 4 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(2-bromo-4-methylanilino)-2-oxoethyl] 3-oxo-2,4-dihydro-1H-pyridazine-6-carboxylate is sourced from PubChem (CID 2424713), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).