5-acetyl-2-(2-azidoethoxymethyl)-6-methyl-1-(4-nitrophenyl)-4H-pyridine-3-carboxylic acid

C18H19N5O6 — CID 23004085

IUPAC5-acetyl-2-(2-azidoethoxymethyl)-6-methyl-1-(4-nitrophenyl)-4H-pyridine-3-carboxylic acid
SMILESCC(=O)C1=C(C)N(c2ccc([N+](=O)[O-])cc2)C(COCCN=[N+]=[N-])=C(C(=O)O)C1
InChIInChI=1S/C18H19N5O6/c1-11-15(12(2)24)9-16(18(25)26)17(10-29-8-7-20-21-19)22(11)13-3-5-14(6-4-13)23(27)28/h3-6H,7-10H2,1-2H3,(H,25,26)
InChIKeyNKJCNBDELCTMNI-UHFFFAOYSA-N
MW401.38 g/mol
LogP3.33
Rot. Bonds9

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

5-acetyl-2-(2-azidoethoxymethyl)-6-methyl-1-(4-nitrophenyl)-4H-pyridine-3-carboxylic acid (PubChem CID 23004085) has the molecular formula C18H19N5O6 and a molecular weight of 401.38 g/mol. Its IUPAC name is 5-acetyl-2-(2-azidoethoxymethyl)-6-methyl-1-(4-nitrophenyl)-4H-pyridine-3-carboxylic acid.

Molecular Properties

Compound Name5-acetyl-2-(2-azidoethoxymethyl)-6-methyl-1-(4-nitrophenyl)-4H-pyridine-3-carboxylic acid
PubChem CID23004085
Molecular FormulaC18H19N5O6
Molecular Weight401.38 g/mol
Exact Mass401.13
IUPAC Name5-acetyl-2-(2-azidoethoxymethyl)-6-methyl-1-(4-nitrophenyl)-4H-pyridine-3-carboxylic acid
SMILESCC(=O)C1=C(C)N(c2ccc([N+](=O)[O-])cc2)C(COCCN=[N+]=[N-])=C(C(=O)O)C1
InChIInChI=1S/C18H19N5O6/c1-11-15(12(2)24)9-16(18(25)26)17(10-29-8-7-20-21-19)22(11)13-3-5-14(6-4-13)23(27)28/h3-6H,7-10H2,1-2H3,(H,25,26)
InChIKeyNKJCNBDELCTMNI-UHFFFAOYSA-N
XLogP3.33
TPSA158.74 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500401.38
LogP ≤ 53.33
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Azido_group', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}

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Related Compounds

5-acetyl-2-(2-azidoethoxymethyl)-1-(4-fluorophenyl)-6-methyl-4H-pyridine-3-carboxylic acid
CID 23004046
2-cyanoethyl 5-acetyl-2-(2-azidoethoxymethyl)-1-(4-fluorophenyl)-6-methyl-4H-pyridine-3-carboxylate
CID 23004050
2-cyanoethyl 5-acetyl-2-(1-azidoethoxymethyl)-1-(4-fluorophenyl)-6-methyl-4H-pyridine-3-carboxylate
CID 23004177
5-[2-[N-ethyl-4-[(4-nitrophenyl)diazenyl]anilino]ethoxy]-5-oxopentanoic acid
CID 21033093
3,5-Diethyl 1,4-dihydro-2,6-dimethyl-1-(4-nitrophenyl)-4-oxo-3,5-pyridinedicarboxylate
CID 21515602
Triethyl 1-(4-nitrophenyl)-4-oxopyridine-2,3,5-tricarboxylate
CID 175195848
2-[2-(2-ethoxy-2-oxoethyl)-5-methoxycarbonyl-6-methyl-1-(4-nitrophenyl)-4H-pyridin-3-yl]acetic acid
CID 18360779
5-methoxycarbonyl-6-methyl-1-(4-nitrophenyl)-2-propyl-4H-pyridine-3-carboxylic acid
CID 18360780
5-acetyl-2-(3-azidopropoxymethyl)-6-methyl-1-(4-nitrophenyl)-4H-pyridine-3-carboxylic acid
CID 23004062
2-cyanoethyl 5-acetyl-2-(3-azidopropoxymethyl)-6-methyl-1-(4-nitrophenyl)-4H-pyridine-3-carboxylate
CID 23004063
6-(3-azidopropoxymethyl)-2-ethyl-1-(4-nitrophenyl)-5-(2-trimethylsilylethoxycarbonyl)-4H-pyridine-3-carboxylic acid
CID 23004081
2-(2-azidoethoxymethyl)-6-methyl-1-(4-nitrophenyl)-5-(2-trimethylsilylethoxycarbonyl)-4H-pyridine-3-carboxylic acid
CID 23004091

Frequently Asked Questions

What is the IUPAC name of 5-acetyl-2-(2-azidoethoxymethyl)-6-methyl-1-(4-nitrophenyl)-4H-pyridine-3-carboxylic acid?
The IUPAC name of 5-acetyl-2-(2-azidoethoxymethyl)-6-methyl-1-(4-nitrophenyl)-4H-pyridine-3-carboxylic acid (CID 23004085) is 5-acetyl-2-(2-azidoethoxymethyl)-6-methyl-1-(4-nitrophenyl)-4H-pyridine-3-carboxylic acid.
What is the SMILES notation for 5-acetyl-2-(2-azidoethoxymethyl)-6-methyl-1-(4-nitrophenyl)-4H-pyridine-3-carboxylic acid?
The canonical SMILES for 5-acetyl-2-(2-azidoethoxymethyl)-6-methyl-1-(4-nitrophenyl)-4H-pyridine-3-carboxylic acid is CC(=O)C1=C(C)N(c2ccc([N+](=O)[O-])cc2)C(COCCN=[N+]=[N-])=C(C(=O)O)C1.
What is the InChIKey of 5-acetyl-2-(2-azidoethoxymethyl)-6-methyl-1-(4-nitrophenyl)-4H-pyridine-3-carboxylic acid?
The InChIKey is NKJCNBDELCTMNI-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H19N5O6/c1-11-15(12(2)24)9-16(18(25)26)17(10-29-8-7-20-21-19)22(11)13-3-5-14(6-4-13)23(27)28/h3-6H,7-10H2,1-2H3,(H,25,26).
What are the key properties of 5-acetyl-2-(2-azidoethoxymethyl)-6-methyl-1-(4-nitrophenyl)-4H-pyridine-3-carboxylic acid?
5-acetyl-2-(2-azidoethoxymethyl)-6-methyl-1-(4-nitrophenyl)-4H-pyridine-3-carboxylic acid has a molecular weight of 401.38 g/mol, XLogP of 3.33, 9 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 5-acetyl-2-(2-azidoethoxymethyl)-6-methyl-1-(4-nitrophenyl)-4H-pyridine-3-carboxylic acid is sourced from PubChem (CID 23004085), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).