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

C18H18N4O5 — CID 135668356

IUPAC6-hydroxy-1-(3-methoxypropyl)-4-methyl-5-[(3-nitrophenyl)iminomethyl]-2-oxopyridine-3-carbonitrile
SMILESCOCCCn1c(O)c(/C=N/c2cccc([N+](=O)[O-])c2)c(C)c(C#N)c1=O
InChIInChI=1S/C18H18N4O5/c1-12-15(10-19)17(23)21(7-4-8-27-2)18(24)16(12)11-20-13-5-3-6-14(9-13)22(25)26/h3,5-6,9,11,24H,4,7-8H2,1-2H3/b20-11+
InChIKeyGJYYYLGBKMSFHY-RGVLZGJSSA-N
MW370.37 g/mol
LogP2.43
Rot. Bonds7

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

6-hydroxy-1-(3-methoxypropyl)-4-methyl-5-[(3-nitrophenyl)iminomethyl]-2-oxopyridine-3-carbonitrile (PubChem CID 135668356) has the molecular formula C18H18N4O5 and a molecular weight of 370.37 g/mol. Its IUPAC name is 6-hydroxy-1-(3-methoxypropyl)-4-methyl-5-[(3-nitrophenyl)iminomethyl]-2-oxopyridine-3-carbonitrile.

Molecular Properties

Compound Name6-hydroxy-1-(3-methoxypropyl)-4-methyl-5-[(3-nitrophenyl)iminomethyl]-2-oxopyridine-3-carbonitrile
PubChem CID135668356
Molecular FormulaC18H18N4O5
Molecular Weight370.37 g/mol
Exact Mass370.13
IUPAC Name6-hydroxy-1-(3-methoxypropyl)-4-methyl-5-[(3-nitrophenyl)iminomethyl]-2-oxopyridine-3-carbonitrile
SMILESCOCCCn1c(O)c(/C=N/c2cccc([N+](=O)[O-])c2)c(C)c(C#N)c1=O
InChIInChI=1S/C18H18N4O5/c1-12-15(10-19)17(23)21(7-4-8-27-2)18(24)16(12)11-20-13-5-3-6-14(9-13)22(25)26/h3,5-6,9,11,24H,4,7-8H2,1-2H3/b20-11+
InChIKeyGJYYYLGBKMSFHY-RGVLZGJSSA-N
XLogP2.43
TPSA130.75 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500370.37
LogP ≤ 52.43
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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

6-hydroxy-1-(2-methoxyethyl)-4-methyl-5-[(4-nitrophenyl)iminomethyl]-2-oxopyridine-3-carbonitrile
CID 135668335
6-hydroxy-4-methyl-5-[(3-nitrophenyl)iminomethyl]-2-oxo-1-prop-2-enylpyridine-3-carbonitrile
CID 135668354
5-[(3-chloro-4-methylphenyl)iminomethyl]-6-hydroxy-1-(3-methoxypropyl)-4-methyl-2-oxopyridine-3-carbonitrile
CID 135668793
6-hydroxy-4-methyl-5-[(3-nitrophenyl)iminomethyl]-2-oxo-1-(pyridin-3-ylmethyl)pyridine-3-carbonitrile
CID 135668361
5-[(4-ethoxy-2-nitrophenyl)iminomethyl]-6-hydroxy-1-(3-methoxypropyl)-4-methyl-2-oxopyridine-3-carbonitrile
CID 135668943
5-[(2,3-dichlorophenyl)iminomethyl]-6-hydroxy-1-(3-methoxypropyl)-4-methyl-2-oxopyridine-3-carbonitrile
CID 135668436
5-[(2-ethoxyphenyl)iminomethyl]-6-hydroxy-1-(3-methoxypropyl)-4-methyl-2-oxopyridine-3-carbonitrile
CID 135984271
1-butyl-5-[(2,6-dibromo-4-nitrophenyl)iminomethyl]-6-hydroxy-4-methyl-2-oxopyridine-3-carbonitrile
CID 135669290
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
5-[(2-bromo-4-nitrophenyl)iminomethyl]-6-hydroxy-4-methyl-2-oxo-1-propylpyridine-3-carbonitrile
CID 135668577
6-hydroxy-1-(2-methoxyethyl)-4-methyl-2-oxo-5-[(4-propan-2-ylphenyl)iminomethyl]pyridine-3-carbonitrile
CID 135649303

Frequently Asked Questions

What is the IUPAC name of 6-hydroxy-1-(3-methoxypropyl)-4-methyl-5-[(3-nitrophenyl)iminomethyl]-2-oxopyridine-3-carbonitrile?
The IUPAC name of 6-hydroxy-1-(3-methoxypropyl)-4-methyl-5-[(3-nitrophenyl)iminomethyl]-2-oxopyridine-3-carbonitrile (CID 135668356) is 6-hydroxy-1-(3-methoxypropyl)-4-methyl-5-[(3-nitrophenyl)iminomethyl]-2-oxopyridine-3-carbonitrile.
What is the SMILES notation for 6-hydroxy-1-(3-methoxypropyl)-4-methyl-5-[(3-nitrophenyl)iminomethyl]-2-oxopyridine-3-carbonitrile?
The canonical SMILES for 6-hydroxy-1-(3-methoxypropyl)-4-methyl-5-[(3-nitrophenyl)iminomethyl]-2-oxopyridine-3-carbonitrile is COCCCn1c(O)c(/C=N/c2cccc([N+](=O)[O-])c2)c(C)c(C#N)c1=O.
What is the InChIKey of 6-hydroxy-1-(3-methoxypropyl)-4-methyl-5-[(3-nitrophenyl)iminomethyl]-2-oxopyridine-3-carbonitrile?
The InChIKey is GJYYYLGBKMSFHY-RGVLZGJSSA-N. The full InChI is InChI=1S/C18H18N4O5/c1-12-15(10-19)17(23)21(7-4-8-27-2)18(24)16(12)11-20-13-5-3-6-14(9-13)22(25)26/h3,5-6,9,11,24H,4,7-8H2,1-2H3/b20-11+.
What are the key properties of 6-hydroxy-1-(3-methoxypropyl)-4-methyl-5-[(3-nitrophenyl)iminomethyl]-2-oxopyridine-3-carbonitrile?
6-hydroxy-1-(3-methoxypropyl)-4-methyl-5-[(3-nitrophenyl)iminomethyl]-2-oxopyridine-3-carbonitrile has a molecular weight of 370.37 g/mol, XLogP of 2.43, 7 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 6-hydroxy-1-(3-methoxypropyl)-4-methyl-5-[(3-nitrophenyl)iminomethyl]-2-oxopyridine-3-carbonitrile is sourced from PubChem (CID 135668356), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).