5-methoxycarbonyl-6-methyl-1-(4-nitrophenyl)-2-propyl-4H-pyridine-3-carboxylic acid

C18H20N2O6 — CID 18360780

IUPAC5-methoxycarbonyl-6-methyl-1-(4-nitrophenyl)-2-propyl-4H-pyridine-3-carboxylic acid
SMILESCCCC1=C(C(=O)O)CC(C(=O)OC)=C(C)N1c1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C18H20N2O6/c1-4-5-16-15(17(21)22)10-14(18(23)26-3)11(2)19(16)12-6-8-13(9-7-12)20(24)25/h6-9H,4-5,10H2,1-3H3,(H,21,22)
InChIKeyPHNSTTGICYBIAH-UHFFFAOYSA-N
MW360.37 g/mol
LogP3.39
Rot. Bonds6

About 5-methoxycarbonyl-6-methyl-1-(4-nitrophenyl)-2-propyl-4H-pyridine-3-carboxylic acid

5-methoxycarbonyl-6-methyl-1-(4-nitrophenyl)-2-propyl-4H-pyridine-3-carboxylic acid (PubChem CID 18360780) has the molecular formula C18H20N2O6 and a molecular weight of 360.37 g/mol. Its IUPAC name is 5-methoxycarbonyl-6-methyl-1-(4-nitrophenyl)-2-propyl-4H-pyridine-3-carboxylic acid.

Molecular Properties

Compound Name5-methoxycarbonyl-6-methyl-1-(4-nitrophenyl)-2-propyl-4H-pyridine-3-carboxylic acid
PubChem CID18360780
Molecular FormulaC18H20N2O6
Molecular Weight360.37 g/mol
Exact Mass360.13
IUPAC Name5-methoxycarbonyl-6-methyl-1-(4-nitrophenyl)-2-propyl-4H-pyridine-3-carboxylic acid
SMILESCCCC1=C(C(=O)O)CC(C(=O)OC)=C(C)N1c1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C18H20N2O6/c1-4-5-16-15(17(21)22)10-14(18(23)26-3)11(2)19(16)12-6-8-13(9-7-12)20(24)25/h6-9H,4-5,10H2,1-3H3,(H,21,22)
InChIKeyPHNSTTGICYBIAH-UHFFFAOYSA-N
XLogP3.39
TPSA109.98 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500360.37
LogP ≤ 53.39
H-Bond Donors ≤ 51
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

3-O-ethyl 5-O-methyl 2-(3-chloro-3-phenylpropyl)-6-methyl-1-(3-nitrophenyl)-4H-pyridine-3,5-dicarboxylate
CID 67932558
dimethyl 1-(4-nitrophenyl)-4,5-dioxopyrrole-2,3-dicarboxylate
CID 135053191
methyl 1-ethyl-4-(4-nitrophenyl)-3,6-dihydro-2H-pyridine-5-carboxylate
CID 14182227
methyl (6S)-3-(4-methoxyphenyl)-4-methyl-6-(4-nitrophenyl)-2-oxo-1,6-dihydropyrimidine-5-carboxylate
CID 9449338
1-[4-(4-nitrophenyl)piperazin-1-yl]butan-1-one
CID 5197218
methyl 4-(4-nitrophenyl)piperazine-1-carboxylate
CID 2838036
methyl 2-hydroxy-4-[4-(4-nitrophenyl)piperazin-1-yl]benzoate
CID 177332977
4-ethyl-1-(4-nitrophenyl)piperidine-4-carboxylic acid
CID 63126114
3-[3-(4-nitrophenyl)imidazol-1-ium-1-yl]propanoic acid
CID 58249738
methyl (4R)-4-(4-nitrophenyl)-6-propyl-2-sulfanylidene-3,4-dihydro-1H-pyrimidine-5-carboxylate
CID 7994370
methyl (4Z)-1-(4-fluorophenyl)-2-methyl-4-[(4-nitrophenyl)methylidene]-5-oxopyrrole-3-carboxylate
CID 2270389
(2S)-2-[4-(4-nitrophenyl)piperazin-1-yl]-N-propylpropanamide
CID 40741789

Frequently Asked Questions

What is the IUPAC name of 5-methoxycarbonyl-6-methyl-1-(4-nitrophenyl)-2-propyl-4H-pyridine-3-carboxylic acid?
The IUPAC name of 5-methoxycarbonyl-6-methyl-1-(4-nitrophenyl)-2-propyl-4H-pyridine-3-carboxylic acid (CID 18360780) is 5-methoxycarbonyl-6-methyl-1-(4-nitrophenyl)-2-propyl-4H-pyridine-3-carboxylic acid.
What is the SMILES notation for 5-methoxycarbonyl-6-methyl-1-(4-nitrophenyl)-2-propyl-4H-pyridine-3-carboxylic acid?
The canonical SMILES for 5-methoxycarbonyl-6-methyl-1-(4-nitrophenyl)-2-propyl-4H-pyridine-3-carboxylic acid is CCCC1=C(C(=O)O)CC(C(=O)OC)=C(C)N1c1ccc([N+](=O)[O-])cc1.
What is the InChIKey of 5-methoxycarbonyl-6-methyl-1-(4-nitrophenyl)-2-propyl-4H-pyridine-3-carboxylic acid?
The InChIKey is PHNSTTGICYBIAH-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H20N2O6/c1-4-5-16-15(17(21)22)10-14(18(23)26-3)11(2)19(16)12-6-8-13(9-7-12)20(24)25/h6-9H,4-5,10H2,1-3H3,(H,21,22).
What are the key properties of 5-methoxycarbonyl-6-methyl-1-(4-nitrophenyl)-2-propyl-4H-pyridine-3-carboxylic acid?
5-methoxycarbonyl-6-methyl-1-(4-nitrophenyl)-2-propyl-4H-pyridine-3-carboxylic acid has a molecular weight of 360.37 g/mol, XLogP of 3.39, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-methoxycarbonyl-6-methyl-1-(4-nitrophenyl)-2-propyl-4H-pyridine-3-carboxylic acid is sourced from PubChem (CID 18360780), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).