[2-(2-nitroanilino)-2-oxoethyl] 6-oxo-1-phenyl-4,5-dihydropyridazine-3-carboxylate

C19H16N4O6 — CID 29170468

IUPAC[2-(2-nitroanilino)-2-oxoethyl] 6-oxo-1-phenyl-4,5-dihydropyridazine-3-carboxylate
SMILESO=C(COC(=O)C1=NN(c2ccccc2)C(=O)CC1)Nc1ccccc1[N+](=O)[O-]
InChIInChI=1S/C19H16N4O6/c24-17(20-14-8-4-5-9-16(14)23(27)28)12-29-19(26)15-10-11-18(25)22(21-15)13-6-2-1-3-7-13/h1-9H,10-12H2,(H,20,24)
InChIKeyOISSAGIESLMURK-UHFFFAOYSA-N
MW396.36 g/mol
LogP2.26
Rot. Bonds6

About [2-(2-nitroanilino)-2-oxoethyl] 6-oxo-1-phenyl-4,5-dihydropyridazine-3-carboxylate

[2-(2-nitroanilino)-2-oxoethyl] 6-oxo-1-phenyl-4,5-dihydropyridazine-3-carboxylate (PubChem CID 29170468) has the molecular formula C19H16N4O6 and a molecular weight of 396.36 g/mol. Its IUPAC name is [2-(2-nitroanilino)-2-oxoethyl] 6-oxo-1-phenyl-4,5-dihydropyridazine-3-carboxylate.

Molecular Properties

Compound Name[2-(2-nitroanilino)-2-oxoethyl] 6-oxo-1-phenyl-4,5-dihydropyridazine-3-carboxylate
PubChem CID29170468
Molecular FormulaC19H16N4O6
Molecular Weight396.36 g/mol
Exact Mass396.11
IUPAC Name[2-(2-nitroanilino)-2-oxoethyl] 6-oxo-1-phenyl-4,5-dihydropyridazine-3-carboxylate
SMILESO=C(COC(=O)C1=NN(c2ccccc2)C(=O)CC1)Nc1ccccc1[N+](=O)[O-]
InChIInChI=1S/C19H16N4O6/c24-17(20-14-8-4-5-9-16(14)23(27)28)12-29-19(26)15-10-11-18(25)22(21-15)13-6-2-1-3-7-13/h1-9H,10-12H2,(H,20,24)
InChIKeyOISSAGIESLMURK-UHFFFAOYSA-N
XLogP2.26
TPSA131.21 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500396.36
LogP ≤ 52.26
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Analyze [2-(2-nitroanilino)-2-oxoethyl] 6-oxo-1-phenyl-4,5-dihydropyridazine-3-carboxylate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

[2-oxo-2-[2-(2-oxopyrrolidin-1-yl)anilino]ethyl] 6-oxo-1-phenyl-4,5-dihydropyridazine-3-carboxylate
CID 55465845
[2-oxo-2-(4-phenoxyanilino)ethyl] 6-oxo-1-phenyl-4,5-dihydropyridazine-3-carboxylate
CID 5176925
[2-(2-bromo-4-methylanilino)-2-oxoethyl] 6-oxo-1-phenyl-4,5-dihydropyridazine-3-carboxylate
CID 5023016
N-[2-(2-nitroanilino)ethyl]-6-oxo-1-phenyl-4,5-dihydropyridazine-3-carboxamide
CID 31738081
[2-(2-nitroanilino)-2-oxoethyl] 4-benzoylbenzoate
CID 7204022
[2-(2-nitroanilino)-2-oxoethyl] 3,5-dimethylbenzoate
CID 8536448
[2-(2-nitroanilino)-2-oxoethyl] 2-benzoylbenzoate
CID 7865591
[2-(2-nitroanilino)-2-oxoethyl] 2-fluorobenzoate
CID 5127154
[2-(2-nitroanilino)-2-oxoethyl] 6-nitro-2,3-dihydro-1,4-benzodioxine-7-carboxylate
CID 30966205
[2-(2-nitroanilino)-2-oxoethyl] (3R)-1-(4-methylphenyl)-5-oxopyrrolidine-3-carboxylate
CID 7871411
N-(2-cyanophenyl)-6-oxo-1-phenyl-4,5-dihydropyridazine-3-carboxamide
CID 7711443
[2-(2-nitroanilino)-2-oxoethyl] 1-(4-fluorophenyl)-4,5,6,7-tetrahydroindazole-3-carboxylate
CID 30178402

Frequently Asked Questions

What is the IUPAC name of [2-(2-nitroanilino)-2-oxoethyl] 6-oxo-1-phenyl-4,5-dihydropyridazine-3-carboxylate?
The IUPAC name of [2-(2-nitroanilino)-2-oxoethyl] 6-oxo-1-phenyl-4,5-dihydropyridazine-3-carboxylate (CID 29170468) is [2-(2-nitroanilino)-2-oxoethyl] 6-oxo-1-phenyl-4,5-dihydropyridazine-3-carboxylate.
What is the SMILES notation for [2-(2-nitroanilino)-2-oxoethyl] 6-oxo-1-phenyl-4,5-dihydropyridazine-3-carboxylate?
The canonical SMILES for [2-(2-nitroanilino)-2-oxoethyl] 6-oxo-1-phenyl-4,5-dihydropyridazine-3-carboxylate is O=C(COC(=O)C1=NN(c2ccccc2)C(=O)CC1)Nc1ccccc1[N+](=O)[O-].
What is the InChIKey of [2-(2-nitroanilino)-2-oxoethyl] 6-oxo-1-phenyl-4,5-dihydropyridazine-3-carboxylate?
The InChIKey is OISSAGIESLMURK-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H16N4O6/c24-17(20-14-8-4-5-9-16(14)23(27)28)12-29-19(26)15-10-11-18(25)22(21-15)13-6-2-1-3-7-13/h1-9H,10-12H2,(H,20,24).
What are the key properties of [2-(2-nitroanilino)-2-oxoethyl] 6-oxo-1-phenyl-4,5-dihydropyridazine-3-carboxylate?
[2-(2-nitroanilino)-2-oxoethyl] 6-oxo-1-phenyl-4,5-dihydropyridazine-3-carboxylate has a molecular weight of 396.36 g/mol, XLogP of 2.26, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(2-nitroanilino)-2-oxoethyl] 6-oxo-1-phenyl-4,5-dihydropyridazine-3-carboxylate is sourced from PubChem (CID 29170468), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).