6-ethyl-4-(3-nitrophenyl)-1,4-dihydropyridazine-3,5-dicarboxylic acid

C14H13N3O6 — CID 21163002

IUPAC6-ethyl-4-(3-nitrophenyl)-1,4-dihydropyridazine-3,5-dicarboxylic acid
SMILESCCC1=C(C(=O)O)C(c2cccc([N+](=O)[O-])c2)C(C(=O)O)=NN1
InChIInChI=1S/C14H13N3O6/c1-2-9-11(13(18)19)10(12(14(20)21)16-15-9)7-4-3-5-8(6-7)17(22)23/h3-6,10,15H,2H2,1H3,(H,18,19)(H,20,21)
InChIKeyMTMMQEWESIFXQJ-UHFFFAOYSA-N
MW319.27 g/mol
LogP1.47
Rot. Bonds5

About 6-ethyl-4-(3-nitrophenyl)-1,4-dihydropyridazine-3,5-dicarboxylic acid

6-ethyl-4-(3-nitrophenyl)-1,4-dihydropyridazine-3,5-dicarboxylic acid (PubChem CID 21163002) has the molecular formula C14H13N3O6 and a molecular weight of 319.27 g/mol. Its IUPAC name is 6-ethyl-4-(3-nitrophenyl)-1,4-dihydropyridazine-3,5-dicarboxylic acid.

Molecular Properties

Compound Name6-ethyl-4-(3-nitrophenyl)-1,4-dihydropyridazine-3,5-dicarboxylic acid
PubChem CID21163002
Molecular FormulaC14H13N3O6
Molecular Weight319.27 g/mol
Exact Mass319.08
IUPAC Name6-ethyl-4-(3-nitrophenyl)-1,4-dihydropyridazine-3,5-dicarboxylic acid
SMILESCCC1=C(C(=O)O)C(c2cccc([N+](=O)[O-])c2)C(C(=O)O)=NN1
InChIInChI=1S/C14H13N3O6/c1-2-9-11(13(18)19)10(12(14(20)21)16-15-9)7-4-3-5-8(6-7)17(22)23/h3-6,10,15H,2H2,1H3,(H,18,19)(H,20,21)
InChIKeyMTMMQEWESIFXQJ-UHFFFAOYSA-N
XLogP1.47
TPSA142.13 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500319.27
LogP ≤ 51.47
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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

hydrazine;4-(3-nitrophenyl)-6-phenyl-1,4-dihydropyridazine-3,5-dicarboxylic acid;hydrate
CID 161433795
diethyl 6-methyl-4-(3-nitrophenyl)-1,4-dihydropyridazine-3,5-dicarboxylate
CID 70576892
(4S)-5-ethoxycarbonyl-2,6-dimethyl-4-(3-nitrophenyl)-1,4-dihydropyridine-3-carboxylic acid
CID 32627449
methyl 3-ethyl-4-(3-nitrophenyl)-6-phenyl-1,4-dihydropyridazine-5-carboxylate
CID 70550257
(4S)-2-amino-6-methyl-4-(3-nitrophenyl)-1,4-dihydropyridine-3,5-dicarboxylic acid
CID 141094935
5-diethylphosphanyl-2,6-dimethyl-4-(3-nitrophenyl)-1,4-dihydropyridine-3-carboxylic acid
CID 70042847
2-amino-4-(3-nitrophenyl)-1,4-dihydropyridine-3,5-dicarboxylic acid
CID 21486008
cyclopentyl 3-ethyl-6-methyl-4-(3-nitrophenyl)-1,4-dihydropyridazine-5-carboxylate
CID 70548656
1-amino-2-methyl-4-(3-nitrophenyl)-4H-pyridine-3,5-dicarboxylic acid
CID 141094936
5-(butanoyloxymethoxycarbonyl)-2,6-dimethyl-4-(3-nitrophenyl)-1,4-dihydropyridine-3-carboxylic acid
CID 150471206
5-ethoxycarbonyl-2-methyl-4-(3-nitrophenyl)-6-(trifluoromethyl)-1,4-dihydropyridine-3-carboxylic acid
CID 139664237
2,6-dimethyl-4-(3-nitrophenyl)-1-(4-phenylbut-3-enyl)-4H-pyridine-3,5-dicarboxylic acid
CID 67937597

Frequently Asked Questions

What is the IUPAC name of 6-ethyl-4-(3-nitrophenyl)-1,4-dihydropyridazine-3,5-dicarboxylic acid?
The IUPAC name of 6-ethyl-4-(3-nitrophenyl)-1,4-dihydropyridazine-3,5-dicarboxylic acid (CID 21163002) is 6-ethyl-4-(3-nitrophenyl)-1,4-dihydropyridazine-3,5-dicarboxylic acid.
What is the SMILES notation for 6-ethyl-4-(3-nitrophenyl)-1,4-dihydropyridazine-3,5-dicarboxylic acid?
The canonical SMILES for 6-ethyl-4-(3-nitrophenyl)-1,4-dihydropyridazine-3,5-dicarboxylic acid is CCC1=C(C(=O)O)C(c2cccc([N+](=O)[O-])c2)C(C(=O)O)=NN1.
What is the InChIKey of 6-ethyl-4-(3-nitrophenyl)-1,4-dihydropyridazine-3,5-dicarboxylic acid?
The InChIKey is MTMMQEWESIFXQJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H13N3O6/c1-2-9-11(13(18)19)10(12(14(20)21)16-15-9)7-4-3-5-8(6-7)17(22)23/h3-6,10,15H,2H2,1H3,(H,18,19)(H,20,21).
What are the key properties of 6-ethyl-4-(3-nitrophenyl)-1,4-dihydropyridazine-3,5-dicarboxylic acid?
6-ethyl-4-(3-nitrophenyl)-1,4-dihydropyridazine-3,5-dicarboxylic acid has a molecular weight of 319.27 g/mol, XLogP of 1.47, 5 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 6-ethyl-4-(3-nitrophenyl)-1,4-dihydropyridazine-3,5-dicarboxylic acid is sourced from PubChem (CID 21163002), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).