5-[(4-ethoxy-2-nitrophenyl)iminomethyl]-6-hydroxy-1-(3-methoxypropyl)-4-methyl-2-oxopyridine-3-carbonitrile

C20H22N4O6 — CID 135668943

IUPAC5-[(4-ethoxy-2-nitrophenyl)iminomethyl]-6-hydroxy-1-(3-methoxypropyl)-4-methyl-2-oxopyridine-3-carbonitrile
SMILESCCOc1ccc(/N=C/c2c(C)c(C#N)c(=O)n(CCCOC)c2O)c([N+](=O)[O-])c1
InChIInChI=1S/C20H22N4O6/c1-4-30-14-6-7-17(18(10-14)24(27)28)22-12-16-13(2)15(11-21)19(25)23(20(16)26)8-5-9-29-3/h6-7,10,12,26H,4-5,8-9H2,1-3H3/b22-12+
InChIKeyYGMPIGORALVXQW-WSDLNYQXSA-N
MW414.42 g/mol
LogP2.83
Rot. Bonds9

About 5-[(4-ethoxy-2-nitrophenyl)iminomethyl]-6-hydroxy-1-(3-methoxypropyl)-4-methyl-2-oxopyridine-3-carbonitrile

5-[(4-ethoxy-2-nitrophenyl)iminomethyl]-6-hydroxy-1-(3-methoxypropyl)-4-methyl-2-oxopyridine-3-carbonitrile (PubChem CID 135668943) has the molecular formula C20H22N4O6 and a molecular weight of 414.42 g/mol. Its IUPAC name is 5-[(4-ethoxy-2-nitrophenyl)iminomethyl]-6-hydroxy-1-(3-methoxypropyl)-4-methyl-2-oxopyridine-3-carbonitrile.

Molecular Properties

Compound Name5-[(4-ethoxy-2-nitrophenyl)iminomethyl]-6-hydroxy-1-(3-methoxypropyl)-4-methyl-2-oxopyridine-3-carbonitrile
PubChem CID135668943
Molecular FormulaC20H22N4O6
Molecular Weight414.42 g/mol
Exact Mass414.15
IUPAC Name5-[(4-ethoxy-2-nitrophenyl)iminomethyl]-6-hydroxy-1-(3-methoxypropyl)-4-methyl-2-oxopyridine-3-carbonitrile
SMILESCCOc1ccc(/N=C/c2c(C)c(C#N)c(=O)n(CCCOC)c2O)c([N+](=O)[O-])c1
InChIInChI=1S/C20H22N4O6/c1-4-30-14-6-7-17(18(10-14)24(27)28)22-12-16-13(2)15(11-21)19(25)23(20(16)26)8-5-9-29-3/h6-7,10,12,26H,4-5,8-9H2,1-3H3/b22-12+
InChIKeyYGMPIGORALVXQW-WSDLNYQXSA-N
XLogP2.83
TPSA139.98 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds9
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500414.42
LogP ≤ 52.83
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'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

5-[(4-ethoxy-2-nitrophenyl)iminomethyl]-6-hydroxy-1-(2-methoxyethyl)-4-methyl-2-oxopyridine-3-carbonitrile
CID 135668942
5-[(2-ethoxyphenyl)iminomethyl]-6-hydroxy-1-(3-methoxypropyl)-4-methyl-2-oxopyridine-3-carbonitrile
CID 135984271
6-hydroxy-1-(2-methoxyethyl)-4-methyl-5-[[2-nitro-4-(trifluoromethyl)phenyl]iminomethyl]-2-oxopyridine-3-carbonitrile
CID 135668964
6-hydroxy-1-(3-methoxypropyl)-4-methyl-5-[(3-nitrophenyl)iminomethyl]-2-oxopyridine-3-carbonitrile
CID 135668356
6-hydroxy-1-(2-methoxyethyl)-4-methyl-5-[(4-nitrophenyl)iminomethyl]-2-oxopyridine-3-carbonitrile
CID 135668335
5-[(2,3-dichlorophenyl)iminomethyl]-6-hydroxy-1-(3-methoxypropyl)-4-methyl-2-oxopyridine-3-carbonitrile
CID 135668436
5-[(3-chloro-4-methylphenyl)iminomethyl]-6-hydroxy-1-(3-methoxypropyl)-4-methyl-2-oxopyridine-3-carbonitrile
CID 135668793
5-[(2-bromo-4-nitrophenyl)iminomethyl]-6-hydroxy-4-methyl-2-oxo-1-propylpyridine-3-carbonitrile
CID 135668577
1-ethyl-6-hydroxy-4-methyl-5-[(2-methyl-4-nitrophenyl)iminomethyl]-2-oxopyridine-3-carbonitrile
CID 135668889
1-butyl-5-[(2,6-dibromo-4-nitrophenyl)iminomethyl]-6-hydroxy-4-methyl-2-oxopyridine-3-carbonitrile
CID 135669290
1-hexyl-6-hydroxy-5-[(4-methoxyphenyl)iminomethyl]-4-methyl-2-oxopyridine-3-carbonitrile
CID 135668232
5-[(4-ethoxyphenyl)iminomethyl]-6-hydroxy-4-methyl-2-oxo-1-(2-phenylethyl)pyridine-3-carbonitrile
CID 3410360

Frequently Asked Questions

What is the IUPAC name of 5-[(4-ethoxy-2-nitrophenyl)iminomethyl]-6-hydroxy-1-(3-methoxypropyl)-4-methyl-2-oxopyridine-3-carbonitrile?
The IUPAC name of 5-[(4-ethoxy-2-nitrophenyl)iminomethyl]-6-hydroxy-1-(3-methoxypropyl)-4-methyl-2-oxopyridine-3-carbonitrile (CID 135668943) is 5-[(4-ethoxy-2-nitrophenyl)iminomethyl]-6-hydroxy-1-(3-methoxypropyl)-4-methyl-2-oxopyridine-3-carbonitrile.
What is the SMILES notation for 5-[(4-ethoxy-2-nitrophenyl)iminomethyl]-6-hydroxy-1-(3-methoxypropyl)-4-methyl-2-oxopyridine-3-carbonitrile?
The canonical SMILES for 5-[(4-ethoxy-2-nitrophenyl)iminomethyl]-6-hydroxy-1-(3-methoxypropyl)-4-methyl-2-oxopyridine-3-carbonitrile is CCOc1ccc(/N=C/c2c(C)c(C#N)c(=O)n(CCCOC)c2O)c([N+](=O)[O-])c1.
What is the InChIKey of 5-[(4-ethoxy-2-nitrophenyl)iminomethyl]-6-hydroxy-1-(3-methoxypropyl)-4-methyl-2-oxopyridine-3-carbonitrile?
The InChIKey is YGMPIGORALVXQW-WSDLNYQXSA-N. The full InChI is InChI=1S/C20H22N4O6/c1-4-30-14-6-7-17(18(10-14)24(27)28)22-12-16-13(2)15(11-21)19(25)23(20(16)26)8-5-9-29-3/h6-7,10,12,26H,4-5,8-9H2,1-3H3/b22-12+.
What are the key properties of 5-[(4-ethoxy-2-nitrophenyl)iminomethyl]-6-hydroxy-1-(3-methoxypropyl)-4-methyl-2-oxopyridine-3-carbonitrile?
5-[(4-ethoxy-2-nitrophenyl)iminomethyl]-6-hydroxy-1-(3-methoxypropyl)-4-methyl-2-oxopyridine-3-carbonitrile has a molecular weight of 414.42 g/mol, XLogP of 2.83, 9 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(4-ethoxy-2-nitrophenyl)iminomethyl]-6-hydroxy-1-(3-methoxypropyl)-4-methyl-2-oxopyridine-3-carbonitrile is sourced from PubChem (CID 135668943), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).