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

C22H18N4O4 — CID 135668262

IUPAC6-hydroxy-4-methyl-5-[(2-nitrophenyl)iminomethyl]-2-oxo-1-(1-phenylethyl)pyridine-3-carbonitrile
SMILESCc1c(/C=N/c2ccccc2[N+](=O)[O-])c(O)n(C(C)c2ccccc2)c(=O)c1C#N
InChIInChI=1S/C22H18N4O4/c1-14-17(12-23)21(27)25(15(2)16-8-4-3-5-9-16)22(28)18(14)13-24-19-10-6-7-11-20(19)26(29)30/h3-11,13,15,28H,1-2H3/b24-13+
InChIKeyNGWYDYQAWXVNER-ZMOGYAJESA-N
MW402.41 g/mol
LogP4.00
Rot. Bonds5

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

6-hydroxy-4-methyl-5-[(2-nitrophenyl)iminomethyl]-2-oxo-1-(1-phenylethyl)pyridine-3-carbonitrile (PubChem CID 135668262) has the molecular formula C22H18N4O4 and a molecular weight of 402.41 g/mol. Its IUPAC name is 6-hydroxy-4-methyl-5-[(2-nitrophenyl)iminomethyl]-2-oxo-1-(1-phenylethyl)pyridine-3-carbonitrile.

Molecular Properties

Compound Name6-hydroxy-4-methyl-5-[(2-nitrophenyl)iminomethyl]-2-oxo-1-(1-phenylethyl)pyridine-3-carbonitrile
PubChem CID135668262
Molecular FormulaC22H18N4O4
Molecular Weight402.41 g/mol
Exact Mass402.13
IUPAC Name6-hydroxy-4-methyl-5-[(2-nitrophenyl)iminomethyl]-2-oxo-1-(1-phenylethyl)pyridine-3-carbonitrile
SMILESCc1c(/C=N/c2ccccc2[N+](=O)[O-])c(O)n(C(C)c2ccccc2)c(=O)c1C#N
InChIInChI=1S/C22H18N4O4/c1-14-17(12-23)21(27)25(15(2)16-8-4-3-5-9-16)22(28)18(14)13-24-19-10-6-7-11-20(19)26(29)30/h3-11,13,15,28H,1-2H3/b24-13+
InChIKeyNGWYDYQAWXVNER-ZMOGYAJESA-N
XLogP4.00
TPSA121.52 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500402.41
LogP ≤ 54.00
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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

5-[(2,4-dimethylphenyl)iminomethyl]-6-hydroxy-4-methyl-2-oxo-1-(1-phenylethyl)pyridine-3-carbonitrile
CID 135984283
5-[[2-[(5-cyano-2-hydroxy-1,4-dimethyl-6-oxo-3-pyridinyl)methylideneamino]phenyl]iminomethyl]-6-hydroxy-1,4-dimethyl-2-oxopyridine-3-carbonitrile
CID 5080155
1-butan-2-yl-6-hydroxy-4-methyl-5-[(2-methylphenyl)iminomethyl]-2-oxopyridine-3-carbonitrile
CID 135668495
1-butan-2-yl-6-hydroxy-4-methyl-2-oxo-5-[[2-(trifluoromethyl)phenyl]iminomethyl]pyridine-3-carbonitrile
CID 135668560
5-[(2,5-dimethylphenyl)iminomethyl]-6-hydroxy-4-methyl-2-oxo-1-propan-2-ylpyridine-3-carbonitrile
CID 135668915
6-hydroxy-1,4-dimethyl-2-oxo-5-(phenyliminomethyl)pyridine-3-carbonitrile
CID 5127810
2-hydroxy-4-methyl-5-[(2-nitrophenyl)diazenyl]-6-oxo-1-propan-2-ylpyridine-3-carbonitrile
CID 135835001
1-butan-2-yl-6-hydroxy-4-methyl-2-oxo-5-[(4-phenylphenyl)iminomethyl]pyridine-3-carbonitrile
CID 135668516
5-[(2-bromo-4-nitrophenyl)iminomethyl]-6-hydroxy-1,4-dimethyl-2-oxopyridine-3-carbonitrile
CID 135668575
6-hydroxy-4-methyl-5-[(2-methyl-4-nitrophenyl)iminomethyl]-1-(2-methylpropyl)-2-oxopyridine-3-carbonitrile
CID 135668895
2-hydroxy-4-methyl-5-[[4-nitro-3-(trifluoromethyl)phenyl]diazenyl]-6-oxo-1-(1-phenylethyl)pyridine-3-carbonitrile
CID 135835834
5-[(2-bromo-4-nitrophenyl)iminomethyl]-6-hydroxy-4-methyl-2-oxo-1-(2-phenylethyl)pyridine-3-carbonitrile
CID 135668594

Frequently Asked Questions

What is the IUPAC name of 6-hydroxy-4-methyl-5-[(2-nitrophenyl)iminomethyl]-2-oxo-1-(1-phenylethyl)pyridine-3-carbonitrile?
The IUPAC name of 6-hydroxy-4-methyl-5-[(2-nitrophenyl)iminomethyl]-2-oxo-1-(1-phenylethyl)pyridine-3-carbonitrile (CID 135668262) is 6-hydroxy-4-methyl-5-[(2-nitrophenyl)iminomethyl]-2-oxo-1-(1-phenylethyl)pyridine-3-carbonitrile.
What is the SMILES notation for 6-hydroxy-4-methyl-5-[(2-nitrophenyl)iminomethyl]-2-oxo-1-(1-phenylethyl)pyridine-3-carbonitrile?
The canonical SMILES for 6-hydroxy-4-methyl-5-[(2-nitrophenyl)iminomethyl]-2-oxo-1-(1-phenylethyl)pyridine-3-carbonitrile is Cc1c(/C=N/c2ccccc2[N+](=O)[O-])c(O)n(C(C)c2ccccc2)c(=O)c1C#N.
What is the InChIKey of 6-hydroxy-4-methyl-5-[(2-nitrophenyl)iminomethyl]-2-oxo-1-(1-phenylethyl)pyridine-3-carbonitrile?
The InChIKey is NGWYDYQAWXVNER-ZMOGYAJESA-N. The full InChI is InChI=1S/C22H18N4O4/c1-14-17(12-23)21(27)25(15(2)16-8-4-3-5-9-16)22(28)18(14)13-24-19-10-6-7-11-20(19)26(29)30/h3-11,13,15,28H,1-2H3/b24-13+.
What are the key properties of 6-hydroxy-4-methyl-5-[(2-nitrophenyl)iminomethyl]-2-oxo-1-(1-phenylethyl)pyridine-3-carbonitrile?
6-hydroxy-4-methyl-5-[(2-nitrophenyl)iminomethyl]-2-oxo-1-(1-phenylethyl)pyridine-3-carbonitrile has a molecular weight of 402.41 g/mol, XLogP of 4.00, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 6-hydroxy-4-methyl-5-[(2-nitrophenyl)iminomethyl]-2-oxo-1-(1-phenylethyl)pyridine-3-carbonitrile is sourced from PubChem (CID 135668262), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).