5-(2-cyanoethoxycarbonyl)-2,6-diethyl-1-(4-nitrophenyl)-4H-pyridine-3-carboxylic acid

C20H21N3O6 — CID 23004106

IUPAC5-(2-cyanoethoxycarbonyl)-2,6-diethyl-1-(4-nitrophenyl)-4H-pyridine-3-carboxylic acid
SMILESCCC1=C(C(=O)O)CC(C(=O)OCCC#N)=C(CC)N1c1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C20H21N3O6/c1-3-17-15(19(24)25)12-16(20(26)29-11-5-10-21)18(4-2)22(17)13-6-8-14(9-7-13)23(27)28/h6-9H,3-5,11-12H2,1-2H3,(H,24,25)
InChIKeyGEWQSRSATSMPJK-UHFFFAOYSA-N
MW399.40 g/mol
LogP3.67
Rot. Bonds8

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

5-(2-cyanoethoxycarbonyl)-2,6-diethyl-1-(4-nitrophenyl)-4H-pyridine-3-carboxylic acid (PubChem CID 23004106) has the molecular formula C20H21N3O6 and a molecular weight of 399.40 g/mol. Its IUPAC name is 5-(2-cyanoethoxycarbonyl)-2,6-diethyl-1-(4-nitrophenyl)-4H-pyridine-3-carboxylic acid.

Molecular Properties

Compound Name5-(2-cyanoethoxycarbonyl)-2,6-diethyl-1-(4-nitrophenyl)-4H-pyridine-3-carboxylic acid
PubChem CID23004106
Molecular FormulaC20H21N3O6
Molecular Weight399.40 g/mol
Exact Mass399.14
IUPAC Name5-(2-cyanoethoxycarbonyl)-2,6-diethyl-1-(4-nitrophenyl)-4H-pyridine-3-carboxylic acid
SMILESCCC1=C(C(=O)O)CC(C(=O)OCCC#N)=C(CC)N1c1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C20H21N3O6/c1-3-17-15(19(24)25)12-16(20(26)29-11-5-10-21)18(4-2)22(17)13-6-8-14(9-7-13)23(27)28/h6-9H,3-5,11-12H2,1-2H3,(H,24,25)
InChIKeyGEWQSRSATSMPJK-UHFFFAOYSA-N
XLogP3.67
TPSA133.77 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500399.40
LogP ≤ 53.67
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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

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-(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
dimethyl 2,6-dimethyl-1-(2-nitrophenyl)-4H-pyridine-3,5-dicarboxylate
CID 70052529
5-ethoxycarbonyl-2,6-dimethyl-1-(2-nitrophenyl)-4H-pyridine-3-carboxylic acid
CID 70416142
3-O-(2-methoxyethyl) 5-O-(2-nitrooxyethyl) 2,6-dimethyl-1-(2-nitrophenyl)-4H-pyridine-3,5-dicarboxylate
CID 88674324
5-O-(2-cyanoethyl) 3-O-ethyl 2,6-dimethyl-1-(3-nitrophenyl)-4H-pyridine-3,5-dicarboxylate
CID 139658748
dimethyl 2,6-dimethyl-4-nitro-1-phenyl-4H-pyridine-3,5-dicarboxylate
CID 140983490
5-(2-Aminoethoxycarbonyl)-2,6-dimethyl-1,4-dihydropyridine-3-carboxylic acid;nitrobenzene
CID 141840811

Frequently Asked Questions

What is the IUPAC name of 5-(2-cyanoethoxycarbonyl)-2,6-diethyl-1-(4-nitrophenyl)-4H-pyridine-3-carboxylic acid?
The IUPAC name of 5-(2-cyanoethoxycarbonyl)-2,6-diethyl-1-(4-nitrophenyl)-4H-pyridine-3-carboxylic acid (CID 23004106) is 5-(2-cyanoethoxycarbonyl)-2,6-diethyl-1-(4-nitrophenyl)-4H-pyridine-3-carboxylic acid.
What is the SMILES notation for 5-(2-cyanoethoxycarbonyl)-2,6-diethyl-1-(4-nitrophenyl)-4H-pyridine-3-carboxylic acid?
The canonical SMILES for 5-(2-cyanoethoxycarbonyl)-2,6-diethyl-1-(4-nitrophenyl)-4H-pyridine-3-carboxylic acid is CCC1=C(C(=O)O)CC(C(=O)OCCC#N)=C(CC)N1c1ccc([N+](=O)[O-])cc1.
What is the InChIKey of 5-(2-cyanoethoxycarbonyl)-2,6-diethyl-1-(4-nitrophenyl)-4H-pyridine-3-carboxylic acid?
The InChIKey is GEWQSRSATSMPJK-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H21N3O6/c1-3-17-15(19(24)25)12-16(20(26)29-11-5-10-21)18(4-2)22(17)13-6-8-14(9-7-13)23(27)28/h6-9H,3-5,11-12H2,1-2H3,(H,24,25).
What are the key properties of 5-(2-cyanoethoxycarbonyl)-2,6-diethyl-1-(4-nitrophenyl)-4H-pyridine-3-carboxylic acid?
5-(2-cyanoethoxycarbonyl)-2,6-diethyl-1-(4-nitrophenyl)-4H-pyridine-3-carboxylic acid has a molecular weight of 399.40 g/mol, XLogP of 3.67, 8 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(2-cyanoethoxycarbonyl)-2,6-diethyl-1-(4-nitrophenyl)-4H-pyridine-3-carboxylic acid is sourced from PubChem (CID 23004106), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).