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

C17H16N4O5 — CID 135668335

IUPAC6-hydroxy-1-(2-methoxyethyl)-4-methyl-5-[(4-nitrophenyl)iminomethyl]-2-oxopyridine-3-carbonitrile
SMILESCOCCn1c(O)c(/C=N/c2ccc([N+](=O)[O-])cc2)c(C)c(C#N)c1=O
InChIInChI=1S/C17H16N4O5/c1-11-14(9-18)16(22)20(7-8-26-2)17(23)15(11)10-19-12-3-5-13(6-4-12)21(24)25/h3-6,10,23H,7-8H2,1-2H3/b19-10+
InChIKeyTVWMETZGFIYRJS-VXLYETTFSA-N
MW356.34 g/mol
LogP2.04
Rot. Bonds6

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

6-hydroxy-1-(2-methoxyethyl)-4-methyl-5-[(4-nitrophenyl)iminomethyl]-2-oxopyridine-3-carbonitrile (PubChem CID 135668335) has the molecular formula C17H16N4O5 and a molecular weight of 356.34 g/mol. Its IUPAC name is 6-hydroxy-1-(2-methoxyethyl)-4-methyl-5-[(4-nitrophenyl)iminomethyl]-2-oxopyridine-3-carbonitrile.

Molecular Properties

Compound Name6-hydroxy-1-(2-methoxyethyl)-4-methyl-5-[(4-nitrophenyl)iminomethyl]-2-oxopyridine-3-carbonitrile
PubChem CID135668335
Molecular FormulaC17H16N4O5
Molecular Weight356.34 g/mol
Exact Mass356.11
IUPAC Name6-hydroxy-1-(2-methoxyethyl)-4-methyl-5-[(4-nitrophenyl)iminomethyl]-2-oxopyridine-3-carbonitrile
SMILESCOCCn1c(O)c(/C=N/c2ccc([N+](=O)[O-])cc2)c(C)c(C#N)c1=O
InChIInChI=1S/C17H16N4O5/c1-11-14(9-18)16(22)20(7-8-26-2)17(23)15(11)10-19-12-3-5-13(6-4-12)21(24)25/h3-6,10,23H,7-8H2,1-2H3/b19-10+
InChIKeyTVWMETZGFIYRJS-VXLYETTFSA-N
XLogP2.04
TPSA130.75 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500356.34
LogP ≤ 52.04
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'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

6-hydroxy-1-(3-methoxypropyl)-4-methyl-5-[(3-nitrophenyl)iminomethyl]-2-oxopyridine-3-carbonitrile
CID 135668356
6-hydroxy-1-(2-methoxyethyl)-4-methyl-2-oxo-5-[(4-propan-2-ylphenyl)iminomethyl]pyridine-3-carbonitrile
CID 135649303
6-hydroxy-1-(2-methoxyethyl)-4-methyl-5-[[2-nitro-4-(trifluoromethyl)phenyl]iminomethyl]-2-oxopyridine-3-carbonitrile
CID 135668964
5-[(4-ethoxy-2-nitrophenyl)iminomethyl]-6-hydroxy-1-(2-methoxyethyl)-4-methyl-2-oxopyridine-3-carbonitrile
CID 135668942
1-(furan-2-ylmethyl)-6-hydroxy-4-methyl-5-[(4-nitrophenyl)iminomethyl]-2-oxopyridine-3-carbonitrile
CID 135668340
1-butyl-5-[[4-[(1-butyl-5-cyano-2-hydroxy-4-methyl-6-oxo-3-pyridinyl)methylideneamino]phenyl]iminomethyl]-6-hydroxy-4-methyl-2-oxopyridine-3-carbonitrile
CID 136740461
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
5-[(4-ethoxy-2-nitrophenyl)iminomethyl]-6-hydroxy-1-(3-methoxypropyl)-4-methyl-2-oxopyridine-3-carbonitrile
CID 135668943
1-ethyl-6-hydroxy-4-methyl-5-[(2-methyl-4-nitrophenyl)iminomethyl]-2-oxopyridine-3-carbonitrile
CID 135668889
6-hydroxy-4-methyl-5-[(3-nitrophenyl)iminomethyl]-2-oxo-1-prop-2-enylpyridine-3-carbonitrile
CID 135668354
1-hexyl-6-hydroxy-5-[(4-methoxyphenyl)iminomethyl]-4-methyl-2-oxopyridine-3-carbonitrile
CID 135668232

Frequently Asked Questions

What is the IUPAC name of 6-hydroxy-1-(2-methoxyethyl)-4-methyl-5-[(4-nitrophenyl)iminomethyl]-2-oxopyridine-3-carbonitrile?
The IUPAC name of 6-hydroxy-1-(2-methoxyethyl)-4-methyl-5-[(4-nitrophenyl)iminomethyl]-2-oxopyridine-3-carbonitrile (CID 135668335) is 6-hydroxy-1-(2-methoxyethyl)-4-methyl-5-[(4-nitrophenyl)iminomethyl]-2-oxopyridine-3-carbonitrile.
What is the SMILES notation for 6-hydroxy-1-(2-methoxyethyl)-4-methyl-5-[(4-nitrophenyl)iminomethyl]-2-oxopyridine-3-carbonitrile?
The canonical SMILES for 6-hydroxy-1-(2-methoxyethyl)-4-methyl-5-[(4-nitrophenyl)iminomethyl]-2-oxopyridine-3-carbonitrile is COCCn1c(O)c(/C=N/c2ccc([N+](=O)[O-])cc2)c(C)c(C#N)c1=O.
What is the InChIKey of 6-hydroxy-1-(2-methoxyethyl)-4-methyl-5-[(4-nitrophenyl)iminomethyl]-2-oxopyridine-3-carbonitrile?
The InChIKey is TVWMETZGFIYRJS-VXLYETTFSA-N. The full InChI is InChI=1S/C17H16N4O5/c1-11-14(9-18)16(22)20(7-8-26-2)17(23)15(11)10-19-12-3-5-13(6-4-12)21(24)25/h3-6,10,23H,7-8H2,1-2H3/b19-10+.
What are the key properties of 6-hydroxy-1-(2-methoxyethyl)-4-methyl-5-[(4-nitrophenyl)iminomethyl]-2-oxopyridine-3-carbonitrile?
6-hydroxy-1-(2-methoxyethyl)-4-methyl-5-[(4-nitrophenyl)iminomethyl]-2-oxopyridine-3-carbonitrile has a molecular weight of 356.34 g/mol, XLogP of 2.04, 6 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 6-hydroxy-1-(2-methoxyethyl)-4-methyl-5-[(4-nitrophenyl)iminomethyl]-2-oxopyridine-3-carbonitrile is sourced from PubChem (CID 135668335), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).