[2-(3-bromo-4-methylanilino)-2-oxoethyl] 6-oxo-4,5-dihydro-1H-pyridazine-3-carboxylate

C14H14BrN3O4 — CID 7203280

IUPAC[2-(3-bromo-4-methylanilino)-2-oxoethyl] 6-oxo-4,5-dihydro-1H-pyridazine-3-carboxylate
SMILESCc1ccc(NC(=O)COC(=O)C2=NNC(=O)CC2)cc1Br
InChIInChI=1S/C14H14BrN3O4/c1-8-2-3-9(6-10(8)15)16-13(20)7-22-14(21)11-4-5-12(19)18-17-11/h2-3,6H,4-5,7H2,1H3,(H,16,20)(H,18,19)
InChIKeyVRGISAJGQADZGW-UHFFFAOYSA-N
MW368.19 g/mol
LogP1.51
Rot. Bonds4

About [2-(3-bromo-4-methylanilino)-2-oxoethyl] 6-oxo-4,5-dihydro-1H-pyridazine-3-carboxylate

[2-(3-bromo-4-methylanilino)-2-oxoethyl] 6-oxo-4,5-dihydro-1H-pyridazine-3-carboxylate (PubChem CID 7203280) has the molecular formula C14H14BrN3O4 and a molecular weight of 368.19 g/mol. Its IUPAC name is [2-(3-bromo-4-methylanilino)-2-oxoethyl] 6-oxo-4,5-dihydro-1H-pyridazine-3-carboxylate.

Molecular Properties

Compound Name[2-(3-bromo-4-methylanilino)-2-oxoethyl] 6-oxo-4,5-dihydro-1H-pyridazine-3-carboxylate
PubChem CID7203280
Molecular FormulaC14H14BrN3O4
Molecular Weight368.19 g/mol
Exact Mass367.02
IUPAC Name[2-(3-bromo-4-methylanilino)-2-oxoethyl] 6-oxo-4,5-dihydro-1H-pyridazine-3-carboxylate
SMILESCc1ccc(NC(=O)COC(=O)C2=NNC(=O)CC2)cc1Br
InChIInChI=1S/C14H14BrN3O4/c1-8-2-3-9(6-10(8)15)16-13(20)7-22-14(21)11-4-5-12(19)18-17-11/h2-3,6H,4-5,7H2,1H3,(H,16,20)(H,18,19)
InChIKeyVRGISAJGQADZGW-UHFFFAOYSA-N
XLogP1.51
TPSA96.86 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500368.19
LogP ≤ 51.51
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

[2-(3,4-dimethylanilino)-2-oxoethyl] 6-oxo-4,5-dihydro-1H-pyridazine-3-carboxylate
CID 7203166
N-(3-bromo-4-methylphenyl)-6-oxo-4,5-dihydro-1H-pyridazine-3-carboxamide
CID 60730194
[2-(2,6-dimethylanilino)-2-oxoethyl] 6-oxo-4,5-dihydro-1H-pyridazine-3-carboxylate
CID 7203173
[2-oxo-2-(3-phenoxyanilino)ethyl] 6-oxo-4,5-dihydro-1H-pyridazine-3-carboxylate
CID 5189976
[2-oxo-2-(4-propan-2-yloxycarbonylanilino)ethyl] 6-oxo-4,5-dihydro-1H-pyridazine-3-carboxylate
CID 7211228
[2-(3-bromo-4-methylanilino)-2-oxoethyl] 4-hydroxybenzoate
CID 7777348
[2-(2-methyl-5-morpholin-4-ylsulfonylanilino)-2-oxoethyl] 6-oxo-4,5-dihydro-1H-pyridazine-3-carboxylate
CID 5213176
[2-oxo-2-(2-phenylanilino)ethyl] 6-oxo-4,5-dihydro-1H-pyridazine-3-carboxylate
CID 7194941
[2-[2-(4-chlorobenzoyl)hydrazinyl]-2-oxoethyl] 6-oxo-4,5-dihydro-1H-pyridazine-3-carboxylate
CID 4991225
[2-(3-bromo-4-methylanilino)-2-oxoethyl] 4-(methoxymethyl)benzoate
CID 7588571
[2-[2-[(2R)-butan-2-yl]anilino]-2-oxoethyl] 6-oxo-4,5-dihydro-1H-pyridazine-3-carboxylate
CID 7203249
[2-(3-bromo-4-methylanilino)-2-oxoethyl] (E)-but-2-enoate
CID 7699265

Frequently Asked Questions

What is the IUPAC name of [2-(3-bromo-4-methylanilino)-2-oxoethyl] 6-oxo-4,5-dihydro-1H-pyridazine-3-carboxylate?
The IUPAC name of [2-(3-bromo-4-methylanilino)-2-oxoethyl] 6-oxo-4,5-dihydro-1H-pyridazine-3-carboxylate (CID 7203280) is [2-(3-bromo-4-methylanilino)-2-oxoethyl] 6-oxo-4,5-dihydro-1H-pyridazine-3-carboxylate.
What is the SMILES notation for [2-(3-bromo-4-methylanilino)-2-oxoethyl] 6-oxo-4,5-dihydro-1H-pyridazine-3-carboxylate?
The canonical SMILES for [2-(3-bromo-4-methylanilino)-2-oxoethyl] 6-oxo-4,5-dihydro-1H-pyridazine-3-carboxylate is Cc1ccc(NC(=O)COC(=O)C2=NNC(=O)CC2)cc1Br.
What is the InChIKey of [2-(3-bromo-4-methylanilino)-2-oxoethyl] 6-oxo-4,5-dihydro-1H-pyridazine-3-carboxylate?
The InChIKey is VRGISAJGQADZGW-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H14BrN3O4/c1-8-2-3-9(6-10(8)15)16-13(20)7-22-14(21)11-4-5-12(19)18-17-11/h2-3,6H,4-5,7H2,1H3,(H,16,20)(H,18,19).
What are the key properties of [2-(3-bromo-4-methylanilino)-2-oxoethyl] 6-oxo-4,5-dihydro-1H-pyridazine-3-carboxylate?
[2-(3-bromo-4-methylanilino)-2-oxoethyl] 6-oxo-4,5-dihydro-1H-pyridazine-3-carboxylate has a molecular weight of 368.19 g/mol, XLogP of 1.51, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(3-bromo-4-methylanilino)-2-oxoethyl] 6-oxo-4,5-dihydro-1H-pyridazine-3-carboxylate is sourced from PubChem (CID 7203280), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).