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

C21H26N2O6 — CID 23004109

IUPAC2-hexyl-5-methoxycarbonyl-6-methyl-1-(4-nitrophenyl)-4H-pyridine-3-carboxylic acid
SMILESCCCCCCC1=C(C(=O)O)CC(C(=O)OC)=C(C)N1c1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C21H26N2O6/c1-4-5-6-7-8-19-18(20(24)25)13-17(21(26)29-3)14(2)22(19)15-9-11-16(12-10-15)23(27)28/h9-12H,4-8,13H2,1-3H3,(H,24,25)
InChIKeyWZRHAOFOFNIDHI-UHFFFAOYSA-N
MW402.45 g/mol
LogP4.56
Rot. Bonds9

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

2-hexyl-5-methoxycarbonyl-6-methyl-1-(4-nitrophenyl)-4H-pyridine-3-carboxylic acid (PubChem CID 23004109) has the molecular formula C21H26N2O6 and a molecular weight of 402.45 g/mol. Its IUPAC name is 2-hexyl-5-methoxycarbonyl-6-methyl-1-(4-nitrophenyl)-4H-pyridine-3-carboxylic acid.

Molecular Properties

Compound Name2-hexyl-5-methoxycarbonyl-6-methyl-1-(4-nitrophenyl)-4H-pyridine-3-carboxylic acid
PubChem CID23004109
Molecular FormulaC21H26N2O6
Molecular Weight402.45 g/mol
Exact Mass402.18
IUPAC Name2-hexyl-5-methoxycarbonyl-6-methyl-1-(4-nitrophenyl)-4H-pyridine-3-carboxylic acid
SMILESCCCCCCC1=C(C(=O)O)CC(C(=O)OC)=C(C)N1c1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C21H26N2O6/c1-4-5-6-7-8-19-18(20(24)25)13-17(21(26)29-3)14(2)22(19)15-9-11-16(12-10-15)23(27)28/h9-12H,4-8,13H2,1-3H3,(H,24,25)
InChIKeyWZRHAOFOFNIDHI-UHFFFAOYSA-N
XLogP4.56
TPSA109.98 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500402.45
LogP ≤ 54.56
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', '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

2,4-Dimethyl-1-(4-nitrophenyl)-6-oxo-1,6-dihydropyridine-3-carboxylic acid
CID 335622
Ethyl 2,4-dimethyl-1-(4-nitrophenyl)-6-oxopyridine-3-carboxylate
CID 11638259
diethyl 2,6-dimethyl-1-phenyl-4H-pyridine-3,5-dicarboxylate
CID 13586540
2,6-dimethyl-1-(3-nitrophenyl)-4H-pyridine-3,5-dicarboxylic acid
CID 18913541
dimethyl 2,6-dimethyl-1-phenyl-4H-pyridine-3,5-dicarboxylate
CID 19589496
dimethyl 2,6-dimethyl-1-(4-nitrophenyl)-4H-pyridine-3,5-dicarboxylate
CID 20068869
3,5-Diethyl 1,4-dihydro-2,6-dimethyl-1-(4-nitrophenyl)-4-oxo-3,5-pyridinedicarboxylate
CID 21515602
2,6-dimethyl-1-(4-nitrophenyl)-4H-pyridine-3,5-dicarboxylic acid
CID 23325418
2,6-dimethyl-1-(2-nitrophenyl)-4H-pyridine-3,5-dicarboxylic acid
CID 67859270
(E)-2-methyl-3-[1-(4-nitrophenyl)piperidin-2-yl]but-2-enoic acid
CID 68522691
2-Methyl-3-[1-(4-nitrophenyl)piperidin-2-yl]but-2-enoic acid
CID 68522694
dimethyl 2,6-dimethyl-1-(2-nitrophenyl)-4H-pyridine-3,5-dicarboxylate
CID 70052529

Frequently Asked Questions

What is the IUPAC name of 2-hexyl-5-methoxycarbonyl-6-methyl-1-(4-nitrophenyl)-4H-pyridine-3-carboxylic acid?
The IUPAC name of 2-hexyl-5-methoxycarbonyl-6-methyl-1-(4-nitrophenyl)-4H-pyridine-3-carboxylic acid (CID 23004109) is 2-hexyl-5-methoxycarbonyl-6-methyl-1-(4-nitrophenyl)-4H-pyridine-3-carboxylic acid.
What is the SMILES notation for 2-hexyl-5-methoxycarbonyl-6-methyl-1-(4-nitrophenyl)-4H-pyridine-3-carboxylic acid?
The canonical SMILES for 2-hexyl-5-methoxycarbonyl-6-methyl-1-(4-nitrophenyl)-4H-pyridine-3-carboxylic acid is CCCCCCC1=C(C(=O)O)CC(C(=O)OC)=C(C)N1c1ccc([N+](=O)[O-])cc1.
What is the InChIKey of 2-hexyl-5-methoxycarbonyl-6-methyl-1-(4-nitrophenyl)-4H-pyridine-3-carboxylic acid?
The InChIKey is WZRHAOFOFNIDHI-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H26N2O6/c1-4-5-6-7-8-19-18(20(24)25)13-17(21(26)29-3)14(2)22(19)15-9-11-16(12-10-15)23(27)28/h9-12H,4-8,13H2,1-3H3,(H,24,25).
What are the key properties of 2-hexyl-5-methoxycarbonyl-6-methyl-1-(4-nitrophenyl)-4H-pyridine-3-carboxylic acid?
2-hexyl-5-methoxycarbonyl-6-methyl-1-(4-nitrophenyl)-4H-pyridine-3-carboxylic acid has a molecular weight of 402.45 g/mol, XLogP of 4.56, 9 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-hexyl-5-methoxycarbonyl-6-methyl-1-(4-nitrophenyl)-4H-pyridine-3-carboxylic acid is sourced from PubChem (CID 23004109), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).