3-ethoxycarbonyl-6-methyl-4-(2-nitrophenyl)-1,4-dihydropyridazine-5-carboxylic acid

C15H15N3O6 — CID 10958547

IUPAC3-ethoxycarbonyl-6-methyl-4-(2-nitrophenyl)-1,4-dihydropyridazine-5-carboxylic acid
SMILESCCOC(=O)C1=NNC(C)=C(C(=O)O)C1c1ccccc1[N+](=O)[O-]
InChIInChI=1S/C15H15N3O6/c1-3-24-15(21)13-12(11(14(19)20)8(2)16-17-13)9-6-4-5-7-10(9)18(22)23/h4-7,12,16H,3H2,1-2H3,(H,19,20)
InChIKeyADYCIJAVWZGVQH-UHFFFAOYSA-N
MW333.30 g/mol
LogP1.56
Rot. Bonds5

About 3-ethoxycarbonyl-6-methyl-4-(2-nitrophenyl)-1,4-dihydropyridazine-5-carboxylic acid

3-ethoxycarbonyl-6-methyl-4-(2-nitrophenyl)-1,4-dihydropyridazine-5-carboxylic acid (PubChem CID 10958547) has the molecular formula C15H15N3O6 and a molecular weight of 333.30 g/mol. Its IUPAC name is 3-ethoxycarbonyl-6-methyl-4-(2-nitrophenyl)-1,4-dihydropyridazine-5-carboxylic acid.

Molecular Properties

Compound Name3-ethoxycarbonyl-6-methyl-4-(2-nitrophenyl)-1,4-dihydropyridazine-5-carboxylic acid
PubChem CID10958547
Molecular FormulaC15H15N3O6
Molecular Weight333.30 g/mol
Exact Mass333.10
IUPAC Name3-ethoxycarbonyl-6-methyl-4-(2-nitrophenyl)-1,4-dihydropyridazine-5-carboxylic acid
SMILESCCOC(=O)C1=NNC(C)=C(C(=O)O)C1c1ccccc1[N+](=O)[O-]
InChIInChI=1S/C15H15N3O6/c1-3-24-15(21)13-12(11(14(19)20)8(2)16-17-13)9-6-4-5-7-10(9)18(22)23/h4-7,12,16H,3H2,1-2H3,(H,19,20)
InChIKeyADYCIJAVWZGVQH-UHFFFAOYSA-N
XLogP1.56
TPSA131.13 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500333.30
LogP ≤ 51.56
H-Bond Donors ≤ 52
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'}

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Related Compounds

5-O-tert-butyl 3-O-ethyl 6-methyl-4-(2-nitrophenyl)-1,4-dihydropyridazine-3,5-dicarboxylate
CID 11036547
diethyl 6-methyl-4-(3-nitrophenyl)-1,4-dihydropyridazine-3,5-dicarboxylate
CID 70576892
5-ethoxycarbonyl-6-(imidazol-1-ylmethyl)-2-methyl-4-(2-nitrophenyl)-1,4-dihydropyridine-3-carboxylic acid
CID 139642123
diethyl 6-methyl-4-(2-nitrophenyl)-4,5-dihydropyridazine-3,5-dicarboxylate
CID 57238502
diethyl 1-ethyl-2,6-dimethyl-4-(2-nitrophenyl)-4H-pyridine-3,5-dicarboxylate
CID 139939569
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
diethyl 2-(carbamoyloxymethyl)-6-methyl-4-(2-nitrophenyl)-1,4-dihydropyridine-3,5-dicarboxylate
CID 13131588
diethyl 1,2,6-triethyl-4-(2-nitrophenyl)-4H-pyridine-3,5-dicarboxylate
CID 139939572
3-O-ethyl 5-O-(2-methoxy-2-phenylethyl) 2,6-dimethyl-4-(2-nitrophenyl)-1,4-dihydropyridine-3,5-dicarboxylate
CID 67923824
2,6-dimethyl-5-(3-methyl-2-methylsulfanylbutoxy)carbonyl-4-(2-nitrophenyl)-1,4-dihydropyridine-3-carboxylic acid
CID 158172039
ethyl (6R)-4-methyl-6-(2-nitrophenyl)-3-phenyl-2-sulfanylidene-1,6-dihydropyrimidine-5-carboxylate
CID 11920543

Frequently Asked Questions

What is the IUPAC name of 3-ethoxycarbonyl-6-methyl-4-(2-nitrophenyl)-1,4-dihydropyridazine-5-carboxylic acid?
The IUPAC name of 3-ethoxycarbonyl-6-methyl-4-(2-nitrophenyl)-1,4-dihydropyridazine-5-carboxylic acid (CID 10958547) is 3-ethoxycarbonyl-6-methyl-4-(2-nitrophenyl)-1,4-dihydropyridazine-5-carboxylic acid.
What is the SMILES notation for 3-ethoxycarbonyl-6-methyl-4-(2-nitrophenyl)-1,4-dihydropyridazine-5-carboxylic acid?
The canonical SMILES for 3-ethoxycarbonyl-6-methyl-4-(2-nitrophenyl)-1,4-dihydropyridazine-5-carboxylic acid is CCOC(=O)C1=NNC(C)=C(C(=O)O)C1c1ccccc1[N+](=O)[O-].
What is the InChIKey of 3-ethoxycarbonyl-6-methyl-4-(2-nitrophenyl)-1,4-dihydropyridazine-5-carboxylic acid?
The InChIKey is ADYCIJAVWZGVQH-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H15N3O6/c1-3-24-15(21)13-12(11(14(19)20)8(2)16-17-13)9-6-4-5-7-10(9)18(22)23/h4-7,12,16H,3H2,1-2H3,(H,19,20).
What are the key properties of 3-ethoxycarbonyl-6-methyl-4-(2-nitrophenyl)-1,4-dihydropyridazine-5-carboxylic acid?
3-ethoxycarbonyl-6-methyl-4-(2-nitrophenyl)-1,4-dihydropyridazine-5-carboxylic acid has a molecular weight of 333.30 g/mol, XLogP of 1.56, 5 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-ethoxycarbonyl-6-methyl-4-(2-nitrophenyl)-1,4-dihydropyridazine-5-carboxylic acid is sourced from PubChem (CID 10958547), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).