5-(2-ethoxyiminoethyl)-1,2,6-trimethyl-4-(3-nitrophenyl)-4H-pyridine-3-carboxylic acid

C19H23N3O5 — CID 173399174

IUPAC5-(2-ethoxyiminoethyl)-1,2,6-trimethyl-4-(3-nitrophenyl)-4H-pyridine-3-carboxylic acid
SMILESCCON=CCC1=C(C)N(C)C(C)=C(C(=O)O)C1c1cccc([N+](=O)[O-])c1
InChIInChI=1S/C19H23N3O5/c1-5-27-20-10-9-16-12(2)21(4)13(3)17(19(23)24)18(16)14-7-6-8-15(11-14)22(25)26/h6-8,10-11,18H,5,9H2,1-4H3,(H,23,24)
InChIKeyWNTDOZCKCYQDNZ-UHFFFAOYSA-N
MW373.41 g/mol
LogP3.67
Rot. Bonds7

About 5-(2-ethoxyiminoethyl)-1,2,6-trimethyl-4-(3-nitrophenyl)-4H-pyridine-3-carboxylic acid

5-(2-ethoxyiminoethyl)-1,2,6-trimethyl-4-(3-nitrophenyl)-4H-pyridine-3-carboxylic acid (PubChem CID 173399174) has the molecular formula C19H23N3O5 and a molecular weight of 373.41 g/mol. Its IUPAC name is 5-(2-ethoxyiminoethyl)-1,2,6-trimethyl-4-(3-nitrophenyl)-4H-pyridine-3-carboxylic acid.

Molecular Properties

Compound Name5-(2-ethoxyiminoethyl)-1,2,6-trimethyl-4-(3-nitrophenyl)-4H-pyridine-3-carboxylic acid
PubChem CID173399174
Molecular FormulaC19H23N3O5
Molecular Weight373.41 g/mol
Exact Mass373.16
IUPAC Name5-(2-ethoxyiminoethyl)-1,2,6-trimethyl-4-(3-nitrophenyl)-4H-pyridine-3-carboxylic acid
SMILESCCON=CCC1=C(C)N(C)C(C)=C(C(=O)O)C1c1cccc([N+](=O)[O-])c1
InChIInChI=1S/C19H23N3O5/c1-5-27-20-10-9-16-12(2)21(4)13(3)17(19(23)24)18(16)14-7-6-8-15(11-14)22(25)26/h6-8,10-11,18H,5,9H2,1-4H3,(H,23,24)
InChIKeyWNTDOZCKCYQDNZ-UHFFFAOYSA-N
XLogP3.67
TPSA105.27 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500373.41
LogP ≤ 53.67
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'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-propan-2-yl 1,2,6-trimethyl-4-(3-nitrophenyl)-4H-pyridine-3,5-dicarboxylate
CID 3039506
2,6-dimethyl-4-(3-nitrophenyl)-1-(4-phenylbut-3-enyl)-4H-pyridine-3,5-dicarboxylic acid
CID 67937597
(4R)-1-(ethoxymethyl)-5-methoxycarbonyl-2,6-dimethyl-4-(3-nitrophenyl)-4H-pyridine-3-carboxylic acid
CID 12602969
1-(ethoxymethyl)-5-methoxycarbonyl-2,6-dimethyl-4-(3-nitrophenyl)-4H-pyridine-3-carboxylic acid
CID 12602968
1-amino-2-methyl-4-(3-nitrophenyl)-4H-pyridine-3,5-dicarboxylic acid
CID 141094936
(4S)-5-ethoxycarbonyl-2,6-dimethyl-4-(3-nitrophenyl)-1,4-dihydropyridine-3-carboxylic acid
CID 32627449
1-(3,3-diphenylpropyl)-2,6-dimethyl-4-(3-nitrophenyl)-4H-pyridine-3,5-dicarboxylic acid
CID 69426872
diethyl 2,6-dimethyl-4-(3-nitrophenyl)-1-(2-pyrrolidin-1-ylethyl)-4H-pyridine-3,5-dicarboxylate
CID 12529081
diethyl 2-(2-aminoethylsulfinyl)-1,6-dimethyl-4-(3-nitrophenyl)-4H-pyridine-3,5-dicarboxylate
CID 70100048
diethyl 4-(3-nitrophenyl)-1-propan-2-yl-4H-pyridine-3,5-dicarboxylate
CID 3995516
1-[3-[ethyl(1-hydroxyethyl)amino]propyl]-2,6-dimethyl-4-(3-nitrophenyl)-4H-pyridine-3,5-dicarboxylic acid
CID 141216790
1-(2-hexoxyethyl)-2,6-dimethyl-4-(3-nitrophenyl)-5-propan-2-yloxycarbonyl-4H-pyridine-3-carboxylic acid
CID 54307049

Frequently Asked Questions

What is the IUPAC name of 5-(2-ethoxyiminoethyl)-1,2,6-trimethyl-4-(3-nitrophenyl)-4H-pyridine-3-carboxylic acid?
The IUPAC name of 5-(2-ethoxyiminoethyl)-1,2,6-trimethyl-4-(3-nitrophenyl)-4H-pyridine-3-carboxylic acid (CID 173399174) is 5-(2-ethoxyiminoethyl)-1,2,6-trimethyl-4-(3-nitrophenyl)-4H-pyridine-3-carboxylic acid.
What is the SMILES notation for 5-(2-ethoxyiminoethyl)-1,2,6-trimethyl-4-(3-nitrophenyl)-4H-pyridine-3-carboxylic acid?
The canonical SMILES for 5-(2-ethoxyiminoethyl)-1,2,6-trimethyl-4-(3-nitrophenyl)-4H-pyridine-3-carboxylic acid is CCON=CCC1=C(C)N(C)C(C)=C(C(=O)O)C1c1cccc([N+](=O)[O-])c1.
What is the InChIKey of 5-(2-ethoxyiminoethyl)-1,2,6-trimethyl-4-(3-nitrophenyl)-4H-pyridine-3-carboxylic acid?
The InChIKey is WNTDOZCKCYQDNZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H23N3O5/c1-5-27-20-10-9-16-12(2)21(4)13(3)17(19(23)24)18(16)14-7-6-8-15(11-14)22(25)26/h6-8,10-11,18H,5,9H2,1-4H3,(H,23,24).
What are the key properties of 5-(2-ethoxyiminoethyl)-1,2,6-trimethyl-4-(3-nitrophenyl)-4H-pyridine-3-carboxylic acid?
5-(2-ethoxyiminoethyl)-1,2,6-trimethyl-4-(3-nitrophenyl)-4H-pyridine-3-carboxylic acid has a molecular weight of 373.41 g/mol, XLogP of 3.67, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(2-ethoxyiminoethyl)-1,2,6-trimethyl-4-(3-nitrophenyl)-4H-pyridine-3-carboxylic acid is sourced from PubChem (CID 173399174), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).