5-O-tert-butyl 3-O-ethyl 6-methyl-4-(2-nitrophenyl)-1,4-dihydropyridazine-3,5-dicarboxylate

C19H23N3O6 — CID 11036547

IUPAC5-O-tert-butyl 3-O-ethyl 6-methyl-4-(2-nitrophenyl)-1,4-dihydropyridazine-3,5-dicarboxylate
SMILESCCOC(=O)C1=NNC(C)=C(C(=O)OC(C)(C)C)C1c1ccccc1[N+](=O)[O-]
InChIInChI=1S/C19H23N3O6/c1-6-27-18(24)16-15(12-9-7-8-10-13(12)22(25)26)14(11(2)20-21-16)17(23)28-19(3,4)5/h7-10,15,20H,6H2,1-5H3
InChIKeyVOSNPIRGDPQCMH-UHFFFAOYSA-N
MW389.41 g/mol
LogP2.82
Rot. Bonds5

About 5-O-tert-butyl 3-O-ethyl 6-methyl-4-(2-nitrophenyl)-1,4-dihydropyridazine-3,5-dicarboxylate

5-O-tert-butyl 3-O-ethyl 6-methyl-4-(2-nitrophenyl)-1,4-dihydropyridazine-3,5-dicarboxylate (PubChem CID 11036547) has the molecular formula C19H23N3O6 and a molecular weight of 389.41 g/mol. Its IUPAC name is 5-O-tert-butyl 3-O-ethyl 6-methyl-4-(2-nitrophenyl)-1,4-dihydropyridazine-3,5-dicarboxylate.

Molecular Properties

Compound Name5-O-tert-butyl 3-O-ethyl 6-methyl-4-(2-nitrophenyl)-1,4-dihydropyridazine-3,5-dicarboxylate
PubChem CID11036547
Molecular FormulaC19H23N3O6
Molecular Weight389.41 g/mol
Exact Mass389.16
IUPAC Name5-O-tert-butyl 3-O-ethyl 6-methyl-4-(2-nitrophenyl)-1,4-dihydropyridazine-3,5-dicarboxylate
SMILESCCOC(=O)C1=NNC(C)=C(C(=O)OC(C)(C)C)C1c1ccccc1[N+](=O)[O-]
InChIInChI=1S/C19H23N3O6/c1-6-27-18(24)16-15(12-9-7-8-10-13(12)22(25)26)14(11(2)20-21-16)17(23)28-19(3,4)5/h7-10,15,20H,6H2,1-5H3
InChIKeyVOSNPIRGDPQCMH-UHFFFAOYSA-N
XLogP2.82
TPSA120.13 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500389.41
LogP ≤ 52.82
H-Bond Donors ≤ 51
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-ethoxycarbonyl-6-methyl-4-(2-nitrophenyl)-1,4-dihydropyridazine-5-carboxylic acid
CID 10958547
diethyl 6-methyl-4-(3-nitrophenyl)-1,4-dihydropyridazine-3,5-dicarboxylate
CID 70576892
4-O-tert-butyl 2-O-ethyl 1-amino-5-methyl-3-(2-nitrophenyl)-2,3-dihydropyrrole-2,4-dicarboxylate
CID 10982047
diethyl 2-(carbamoyloxymethyl)-6-methyl-4-(2-nitrophenyl)-1,4-dihydropyridine-3,5-dicarboxylate
CID 13131588
diethyl 1-ethyl-2,6-dimethyl-4-(2-nitrophenyl)-4H-pyridine-3,5-dicarboxylate
CID 139939569
4-O-tert-butyl 2-O-ethyl (2R,3S)-2-hydroxy-1,5-dimethyl-3-(2-nitrophenyl)-3H-pyrrole-2,4-dicarboxylate
CID 11004038
diethyl 1,2,6-triethyl-4-(2-nitrophenyl)-4H-pyridine-3,5-dicarboxylate
CID 139939572
diethyl 6-methyl-4-(2-nitrophenyl)-4,5-dihydropyridazine-3,5-dicarboxylate
CID 57238502
ethyl 3-carbamoyl-6-methyl-4-(2-nitrophenyl)-2-oxo-3,4-dihydro-1H-pyridine-5-carboxylate
CID 110190948
ethyl 5-acetyl-2-amino-6-methyl-4-(2-nitrophenyl)-4H-pyran-3-carboxylate
CID 3128779
3-O-ethyl 6-O-methyl (4S,6S,7S)-2,7-dimethyl-4-(2-nitrophenyl)-5-oxo-4,6,7,8-tetrahydro-1H-quinoline-3,6-dicarboxylate
CID 28871615
3-O-ethyl 5-O-(2-methoxy-2-phenylethyl) 2,6-dimethyl-4-(2-nitrophenyl)-1,4-dihydropyridine-3,5-dicarboxylate
CID 67923824

Frequently Asked Questions

What is the IUPAC name of 5-O-tert-butyl 3-O-ethyl 6-methyl-4-(2-nitrophenyl)-1,4-dihydropyridazine-3,5-dicarboxylate?
The IUPAC name of 5-O-tert-butyl 3-O-ethyl 6-methyl-4-(2-nitrophenyl)-1,4-dihydropyridazine-3,5-dicarboxylate (CID 11036547) is 5-O-tert-butyl 3-O-ethyl 6-methyl-4-(2-nitrophenyl)-1,4-dihydropyridazine-3,5-dicarboxylate.
What is the SMILES notation for 5-O-tert-butyl 3-O-ethyl 6-methyl-4-(2-nitrophenyl)-1,4-dihydropyridazine-3,5-dicarboxylate?
The canonical SMILES for 5-O-tert-butyl 3-O-ethyl 6-methyl-4-(2-nitrophenyl)-1,4-dihydropyridazine-3,5-dicarboxylate is CCOC(=O)C1=NNC(C)=C(C(=O)OC(C)(C)C)C1c1ccccc1[N+](=O)[O-].
What is the InChIKey of 5-O-tert-butyl 3-O-ethyl 6-methyl-4-(2-nitrophenyl)-1,4-dihydropyridazine-3,5-dicarboxylate?
The InChIKey is VOSNPIRGDPQCMH-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H23N3O6/c1-6-27-18(24)16-15(12-9-7-8-10-13(12)22(25)26)14(11(2)20-21-16)17(23)28-19(3,4)5/h7-10,15,20H,6H2,1-5H3.
What are the key properties of 5-O-tert-butyl 3-O-ethyl 6-methyl-4-(2-nitrophenyl)-1,4-dihydropyridazine-3,5-dicarboxylate?
5-O-tert-butyl 3-O-ethyl 6-methyl-4-(2-nitrophenyl)-1,4-dihydropyridazine-3,5-dicarboxylate has a molecular weight of 389.41 g/mol, XLogP of 2.82, 5 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 5-O-tert-butyl 3-O-ethyl 6-methyl-4-(2-nitrophenyl)-1,4-dihydropyridazine-3,5-dicarboxylate is sourced from PubChem (CID 11036547), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).