diethyl 6-methyl-4-(2-nitrophenyl)-4,5-dihydropyridazine-3,5-dicarboxylate

C17H19N3O6 — CID 57238502

IUPACdiethyl 6-methyl-4-(2-nitrophenyl)-4,5-dihydropyridazine-3,5-dicarboxylate
SMILESCCOC(=O)C1=NN=C(C)C(C(=O)OCC)C1c1ccccc1[N+](=O)[O-]
InChIInChI=1S/C17H19N3O6/c1-4-25-16(21)13-10(3)18-19-15(17(22)26-5-2)14(13)11-8-6-7-9-12(11)20(23)24/h6-9,13-14H,4-5H2,1-3H3
InChIKeyIWNSWIOBIHZIMS-UHFFFAOYSA-N
MW361.35 g/mol
LogP2.25
Rot. Bonds6

About diethyl 6-methyl-4-(2-nitrophenyl)-4,5-dihydropyridazine-3,5-dicarboxylate

diethyl 6-methyl-4-(2-nitrophenyl)-4,5-dihydropyridazine-3,5-dicarboxylate (PubChem CID 57238502) has the molecular formula C17H19N3O6 and a molecular weight of 361.35 g/mol. Its IUPAC name is diethyl 6-methyl-4-(2-nitrophenyl)-4,5-dihydropyridazine-3,5-dicarboxylate.

Molecular Properties

Compound Namediethyl 6-methyl-4-(2-nitrophenyl)-4,5-dihydropyridazine-3,5-dicarboxylate
PubChem CID57238502
Molecular FormulaC17H19N3O6
Molecular Weight361.35 g/mol
Exact Mass361.13
IUPAC Namediethyl 6-methyl-4-(2-nitrophenyl)-4,5-dihydropyridazine-3,5-dicarboxylate
SMILESCCOC(=O)C1=NN=C(C)C(C(=O)OCC)C1c1ccccc1[N+](=O)[O-]
InChIInChI=1S/C17H19N3O6/c1-4-25-16(21)13-10(3)18-19-15(17(22)26-5-2)14(13)11-8-6-7-9-12(11)20(23)24/h6-9,13-14H,4-5H2,1-3H3
InChIKeyIWNSWIOBIHZIMS-UHFFFAOYSA-N
XLogP2.25
TPSA120.46 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500361.35
LogP ≤ 52.25
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Related Compounds

3-O-ethyl 5-O-methyl 6-(methoxymethyl)-2-methyl-4-(2-nitrophenyl)-3,4-dihydropyridine-3,5-dicarboxylate
CID 91937132
diethyl 6-[2-(diethylamino)ethyliminomethyl]-2-methyl-4-(2-nitrophenyl)-3,4-dihydropyridine-3,5-dicarboxylate
CID 57017192
5-O-ethyl 3-O-(2-propoxyethyl) 6-(carbamoyloxymethyl)-2-methyl-4-(2-nitrophenyl)-3,4-dihydropyridine-3,5-dicarboxylate
CID 57324146
ethyl 5-(2-cyanophenyl)-3,6-dimethyl-4,5-dihydropyridazine-4-carboxylate
CID 57267274
5-O-methyl 3-O-(113C)methyl 2-methyl-6-(113C)methyl-4-(2-nitrophenyl)-(2,3,4,5,6-13C5)3,4-dihydropyridine-3,5-dicarboxylate
CID 123354601
ethyl 3-carbamoyl-6-methyl-4-(2-nitrophenyl)-2-oxo-3,4-dihydro-1H-pyridine-5-carboxylate
CID 110190948
3-ethoxycarbonyl-6-methyl-4-(2-nitrophenyl)-1,4-dihydropyridazine-5-carboxylic acid
CID 10958547
ethyl 4-(2-nitrophenyl)-6-propyl-4,5-dihydro-1H-pyrazolo[5,4-b]pyridine-5-carboxylate
CID 90999871
diethyl 1-ethyl-2,6-dimethyl-4-(2-nitrophenyl)-4H-pyridine-3,5-dicarboxylate
CID 139939569
4-O-tert-butyl 2-O-ethyl 1-amino-5-methyl-3-(2-nitrophenyl)-2,3-dihydropyrrole-2,4-dicarboxylate
CID 10982047
2-phenylethyl (4R)-2,7,7-trimethyl-4-(2-nitrophenyl)-5-oxo-3,4,6,8-tetrahydroquinoline-3-carboxylate
CID 6967719
ethyl (3R,4R)-4-(2-nitrophenyl)-2-oxo-3,4-dihydro-1H-pyrimido[1,2-a]benzimidazole-3-carboxylate
CID 135895902

Frequently Asked Questions

What is the IUPAC name of diethyl 6-methyl-4-(2-nitrophenyl)-4,5-dihydropyridazine-3,5-dicarboxylate?
The IUPAC name of diethyl 6-methyl-4-(2-nitrophenyl)-4,5-dihydropyridazine-3,5-dicarboxylate (CID 57238502) is diethyl 6-methyl-4-(2-nitrophenyl)-4,5-dihydropyridazine-3,5-dicarboxylate.
What is the SMILES notation for diethyl 6-methyl-4-(2-nitrophenyl)-4,5-dihydropyridazine-3,5-dicarboxylate?
The canonical SMILES for diethyl 6-methyl-4-(2-nitrophenyl)-4,5-dihydropyridazine-3,5-dicarboxylate is CCOC(=O)C1=NN=C(C)C(C(=O)OCC)C1c1ccccc1[N+](=O)[O-].
What is the InChIKey of diethyl 6-methyl-4-(2-nitrophenyl)-4,5-dihydropyridazine-3,5-dicarboxylate?
The InChIKey is IWNSWIOBIHZIMS-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H19N3O6/c1-4-25-16(21)13-10(3)18-19-15(17(22)26-5-2)14(13)11-8-6-7-9-12(11)20(23)24/h6-9,13-14H,4-5H2,1-3H3.
What are the key properties of diethyl 6-methyl-4-(2-nitrophenyl)-4,5-dihydropyridazine-3,5-dicarboxylate?
diethyl 6-methyl-4-(2-nitrophenyl)-4,5-dihydropyridazine-3,5-dicarboxylate has a molecular weight of 361.35 g/mol, XLogP of 2.25, 6 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for diethyl 6-methyl-4-(2-nitrophenyl)-4,5-dihydropyridazine-3,5-dicarboxylate is sourced from PubChem (CID 57238502), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).