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

C21H14Br2N4O4 — CID 135669304

IUPAC1-benzyl-5-[(2,6-dibromo-4-nitrophenyl)iminomethyl]-6-hydroxy-4-methyl-2-oxopyridine-3-carbonitrile
SMILESCc1c(/C=N/c2c(Br)cc([N+](=O)[O-])cc2Br)c(O)n(Cc2ccccc2)c(=O)c1C#N
InChIInChI=1S/C21H14Br2N4O4/c1-12-15(9-24)20(28)26(11-13-5-3-2-4-6-13)21(29)16(12)10-25-19-17(22)7-14(27(30)31)8-18(19)23/h2-8,10,29H,11H2,1H3/b25-10+
InChIKeyIRJBSWXCZBKZQK-KIBLKLHPSA-N
MW546.18 g/mol
LogP4.97
Rot. Bonds5

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

1-benzyl-5-[(2,6-dibromo-4-nitrophenyl)iminomethyl]-6-hydroxy-4-methyl-2-oxopyridine-3-carbonitrile (PubChem CID 135669304) has the molecular formula C21H14Br2N4O4 and a molecular weight of 546.18 g/mol. Its IUPAC name is 1-benzyl-5-[(2,6-dibromo-4-nitrophenyl)iminomethyl]-6-hydroxy-4-methyl-2-oxopyridine-3-carbonitrile.

Molecular Properties

Compound Name1-benzyl-5-[(2,6-dibromo-4-nitrophenyl)iminomethyl]-6-hydroxy-4-methyl-2-oxopyridine-3-carbonitrile
PubChem CID135669304
Molecular FormulaC21H14Br2N4O4
Molecular Weight546.18 g/mol
Exact Mass543.94
IUPAC Name1-benzyl-5-[(2,6-dibromo-4-nitrophenyl)iminomethyl]-6-hydroxy-4-methyl-2-oxopyridine-3-carbonitrile
SMILESCc1c(/C=N/c2c(Br)cc([N+](=O)[O-])cc2Br)c(O)n(Cc2ccccc2)c(=O)c1C#N
InChIInChI=1S/C21H14Br2N4O4/c1-12-15(9-24)20(28)26(11-13-5-3-2-4-6-13)21(29)16(12)10-25-19-17(22)7-14(27(30)31)8-18(19)23/h2-8,10,29H,11H2,1H3/b25-10+
InChIKeyIRJBSWXCZBKZQK-KIBLKLHPSA-N
XLogP4.97
TPSA121.52 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500546.18
LogP ≤ 54.97
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

1-butyl-5-[(2,6-dibromo-4-nitrophenyl)iminomethyl]-6-hydroxy-4-methyl-2-oxopyridine-3-carbonitrile
CID 135669290
5-[(2,6-dibromo-4-nitrophenyl)iminomethyl]-6-hydroxy-4-methyl-2-oxo-1-pentylpyridine-3-carbonitrile
CID 135669291
5-[(2-bromo-4-nitrophenyl)iminomethyl]-6-hydroxy-4-methyl-2-oxo-1-(2-phenylethyl)pyridine-3-carbonitrile
CID 135668594
1-benzyl-6-hydroxy-4-methyl-2-oxo-5-[(2,4,6-trichlorophenyl)iminomethyl]pyridine-3-carbonitrile
CID 4155677
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-5-[(2-methyl-4-nitrophenyl)iminomethyl]-2-oxo-1-(pyridin-3-ylmethyl)pyridine-3-carbonitrile
CID 135668903
6-hydroxy-4-methyl-5-[(3-nitrophenyl)iminomethyl]-2-oxo-1-(pyridin-3-ylmethyl)pyridine-3-carbonitrile
CID 135668361
5-[(2-bromo-4-nitrophenyl)iminomethyl]-6-hydroxy-4-methyl-2-oxo-1-propylpyridine-3-carbonitrile
CID 135668577
N-[(1-benzyl-5-cyano-2-hydroxy-4-methyl-6-oxo-3-pyridinyl)methylidene]acetamide
CID 3520955
5-[(2-bromo-4-nitrophenyl)iminomethyl]-6-hydroxy-1,4-dimethyl-2-oxopyridine-3-carbonitrile
CID 135668575
6-hydroxy-4-methyl-2-oxo-5-(phenyliminomethyl)-1-(pyridin-3-ylmethyl)pyridine-3-carbonitrile
CID 135669029
4-[(1-benzyl-5-cyano-2-hydroxy-4-methyl-6-oxo-3-pyridinyl)methylideneamino]-N-(4-bromophenyl)benzenesulfonamide
CID 4185910

Frequently Asked Questions

What is the IUPAC name of 1-benzyl-5-[(2,6-dibromo-4-nitrophenyl)iminomethyl]-6-hydroxy-4-methyl-2-oxopyridine-3-carbonitrile?
The IUPAC name of 1-benzyl-5-[(2,6-dibromo-4-nitrophenyl)iminomethyl]-6-hydroxy-4-methyl-2-oxopyridine-3-carbonitrile (CID 135669304) is 1-benzyl-5-[(2,6-dibromo-4-nitrophenyl)iminomethyl]-6-hydroxy-4-methyl-2-oxopyridine-3-carbonitrile.
What is the SMILES notation for 1-benzyl-5-[(2,6-dibromo-4-nitrophenyl)iminomethyl]-6-hydroxy-4-methyl-2-oxopyridine-3-carbonitrile?
The canonical SMILES for 1-benzyl-5-[(2,6-dibromo-4-nitrophenyl)iminomethyl]-6-hydroxy-4-methyl-2-oxopyridine-3-carbonitrile is Cc1c(/C=N/c2c(Br)cc([N+](=O)[O-])cc2Br)c(O)n(Cc2ccccc2)c(=O)c1C#N.
What is the InChIKey of 1-benzyl-5-[(2,6-dibromo-4-nitrophenyl)iminomethyl]-6-hydroxy-4-methyl-2-oxopyridine-3-carbonitrile?
The InChIKey is IRJBSWXCZBKZQK-KIBLKLHPSA-N. The full InChI is InChI=1S/C21H14Br2N4O4/c1-12-15(9-24)20(28)26(11-13-5-3-2-4-6-13)21(29)16(12)10-25-19-17(22)7-14(27(30)31)8-18(19)23/h2-8,10,29H,11H2,1H3/b25-10+.
What are the key properties of 1-benzyl-5-[(2,6-dibromo-4-nitrophenyl)iminomethyl]-6-hydroxy-4-methyl-2-oxopyridine-3-carbonitrile?
1-benzyl-5-[(2,6-dibromo-4-nitrophenyl)iminomethyl]-6-hydroxy-4-methyl-2-oxopyridine-3-carbonitrile has a molecular weight of 546.18 g/mol, XLogP of 4.97, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-benzyl-5-[(2,6-dibromo-4-nitrophenyl)iminomethyl]-6-hydroxy-4-methyl-2-oxopyridine-3-carbonitrile is sourced from PubChem (CID 135669304), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).