6-hydroxy-4-methyl-5-[(3-nitrophenyl)iminomethyl]-2-oxo-1-(pyridin-3-ylmethyl)pyridine-3-carbonitrile

C20H15N5O4 — CID 135668361

IUPAC6-hydroxy-4-methyl-5-[(3-nitrophenyl)iminomethyl]-2-oxo-1-(pyridin-3-ylmethyl)pyridine-3-carbonitrile
SMILESCc1c(/C=N/c2cccc([N+](=O)[O-])c2)c(O)n(Cc2cccnc2)c(=O)c1C#N
InChIInChI=1S/C20H15N5O4/c1-13-17(9-21)19(26)24(12-14-4-3-7-22-10-14)20(27)18(13)11-23-15-5-2-6-16(8-15)25(28)29/h2-8,10-11,27H,12H2,1H3/b23-11+
InChIKeyVRSYTNICSZDKOX-FOKLQQMPSA-N
MW389.37 g/mol
LogP2.84
Rot. Bonds5

About 6-hydroxy-4-methyl-5-[(3-nitrophenyl)iminomethyl]-2-oxo-1-(pyridin-3-ylmethyl)pyridine-3-carbonitrile

6-hydroxy-4-methyl-5-[(3-nitrophenyl)iminomethyl]-2-oxo-1-(pyridin-3-ylmethyl)pyridine-3-carbonitrile (PubChem CID 135668361) has the molecular formula C20H15N5O4 and a molecular weight of 389.37 g/mol. Its IUPAC name is 6-hydroxy-4-methyl-5-[(3-nitrophenyl)iminomethyl]-2-oxo-1-(pyridin-3-ylmethyl)pyridine-3-carbonitrile.

Molecular Properties

Compound Name6-hydroxy-4-methyl-5-[(3-nitrophenyl)iminomethyl]-2-oxo-1-(pyridin-3-ylmethyl)pyridine-3-carbonitrile
PubChem CID135668361
Molecular FormulaC20H15N5O4
Molecular Weight389.37 g/mol
Exact Mass389.11
IUPAC Name6-hydroxy-4-methyl-5-[(3-nitrophenyl)iminomethyl]-2-oxo-1-(pyridin-3-ylmethyl)pyridine-3-carbonitrile
SMILESCc1c(/C=N/c2cccc([N+](=O)[O-])c2)c(O)n(Cc2cccnc2)c(=O)c1C#N
InChIInChI=1S/C20H15N5O4/c1-13-17(9-21)19(26)24(12-14-4-3-7-22-10-14)20(27)18(13)11-23-15-5-2-6-16(8-15)25(28)29/h2-8,10-11,27H,12H2,1H3/b23-11+
InChIKeyVRSYTNICSZDKOX-FOKLQQMPSA-N
XLogP2.84
TPSA134.41 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500389.37
LogP ≤ 52.84
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-4-methyl-5-[(2-methyl-4-nitrophenyl)iminomethyl]-2-oxo-1-(pyridin-3-ylmethyl)pyridine-3-carbonitrile
CID 135668903
5-[(2-chloro-4-nitrophenyl)iminomethyl]-6-hydroxy-4-methyl-2-oxo-1-(pyridin-3-ylmethyl)pyridine-3-carbonitrile
CID 135669178
6-hydroxy-4-methyl-2-oxo-5-(phenyliminomethyl)-1-(pyridin-3-ylmethyl)pyridine-3-carbonitrile
CID 135669029
6-hydroxy-4-methyl-5-[(3-nitrophenyl)iminomethyl]-2-oxo-1-prop-2-enylpyridine-3-carbonitrile
CID 135668354
6-hydroxy-1-(3-methoxypropyl)-4-methyl-5-[(3-nitrophenyl)iminomethyl]-2-oxopyridine-3-carbonitrile
CID 135668356
1-benzyl-5-[(2,6-dibromo-4-nitrophenyl)iminomethyl]-6-hydroxy-4-methyl-2-oxopyridine-3-carbonitrile
CID 135669304
6-hydroxy-5-[(2-methoxyphenyl)iminomethyl]-4-methyl-2-oxo-1-(pyridin-3-ylmethyl)pyridine-3-carbonitrile
CID 135669051
1-(furan-2-ylmethyl)-6-hydroxy-4-methyl-5-[(4-nitrophenyl)iminomethyl]-2-oxopyridine-3-carbonitrile
CID 135668340
6-hydroxy-1-(2-methoxyethyl)-4-methyl-5-[(4-nitrophenyl)iminomethyl]-2-oxopyridine-3-carbonitrile
CID 135668335
1-ethyl-6-hydroxy-4-methyl-5-[(2-methyl-4-nitrophenyl)iminomethyl]-2-oxopyridine-3-carbonitrile
CID 135668889
5-[(2-bromo-4-nitrophenyl)iminomethyl]-6-hydroxy-4-methyl-2-oxo-1-(2-phenylethyl)pyridine-3-carbonitrile
CID 135668594
6-hydroxy-4-methyl-5-[(2-methyl-4-nitrophenyl)iminomethyl]-1-(2-methylpropyl)-2-oxopyridine-3-carbonitrile
CID 135668895

Frequently Asked Questions

What is the IUPAC name of 6-hydroxy-4-methyl-5-[(3-nitrophenyl)iminomethyl]-2-oxo-1-(pyridin-3-ylmethyl)pyridine-3-carbonitrile?
The IUPAC name of 6-hydroxy-4-methyl-5-[(3-nitrophenyl)iminomethyl]-2-oxo-1-(pyridin-3-ylmethyl)pyridine-3-carbonitrile (CID 135668361) is 6-hydroxy-4-methyl-5-[(3-nitrophenyl)iminomethyl]-2-oxo-1-(pyridin-3-ylmethyl)pyridine-3-carbonitrile.
What is the SMILES notation for 6-hydroxy-4-methyl-5-[(3-nitrophenyl)iminomethyl]-2-oxo-1-(pyridin-3-ylmethyl)pyridine-3-carbonitrile?
The canonical SMILES for 6-hydroxy-4-methyl-5-[(3-nitrophenyl)iminomethyl]-2-oxo-1-(pyridin-3-ylmethyl)pyridine-3-carbonitrile is Cc1c(/C=N/c2cccc([N+](=O)[O-])c2)c(O)n(Cc2cccnc2)c(=O)c1C#N.
What is the InChIKey of 6-hydroxy-4-methyl-5-[(3-nitrophenyl)iminomethyl]-2-oxo-1-(pyridin-3-ylmethyl)pyridine-3-carbonitrile?
The InChIKey is VRSYTNICSZDKOX-FOKLQQMPSA-N. The full InChI is InChI=1S/C20H15N5O4/c1-13-17(9-21)19(26)24(12-14-4-3-7-22-10-14)20(27)18(13)11-23-15-5-2-6-16(8-15)25(28)29/h2-8,10-11,27H,12H2,1H3/b23-11+.
What are the key properties of 6-hydroxy-4-methyl-5-[(3-nitrophenyl)iminomethyl]-2-oxo-1-(pyridin-3-ylmethyl)pyridine-3-carbonitrile?
6-hydroxy-4-methyl-5-[(3-nitrophenyl)iminomethyl]-2-oxo-1-(pyridin-3-ylmethyl)pyridine-3-carbonitrile has a molecular weight of 389.37 g/mol, XLogP of 2.84, 5 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 6-hydroxy-4-methyl-5-[(3-nitrophenyl)iminomethyl]-2-oxo-1-(pyridin-3-ylmethyl)pyridine-3-carbonitrile is sourced from PubChem (CID 135668361), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).