5-[(2-bromo-4-nitrophenyl)iminomethyl]-6-hydroxy-1,4-dimethyl-2-oxopyridine-3-carbonitrile

C15H11BrN4O4 — CID 135668575

IUPAC5-[(2-bromo-4-nitrophenyl)iminomethyl]-6-hydroxy-1,4-dimethyl-2-oxopyridine-3-carbonitrile
SMILESCc1c(/C=N/c2ccc([N+](=O)[O-])cc2Br)c(O)n(C)c(=O)c1C#N
InChIInChI=1S/C15H11BrN4O4/c1-8-10(6-17)14(21)19(2)15(22)11(8)7-18-13-4-3-9(20(23)24)5-12(13)16/h3-5,7,22H,1-2H3/b18-7+
InChIKeyKTJAEGVBECDMQG-CNHKJKLMSA-N
MW391.18 g/mol
LogP2.69
Rot. Bonds3

About 5-[(2-bromo-4-nitrophenyl)iminomethyl]-6-hydroxy-1,4-dimethyl-2-oxopyridine-3-carbonitrile

5-[(2-bromo-4-nitrophenyl)iminomethyl]-6-hydroxy-1,4-dimethyl-2-oxopyridine-3-carbonitrile (PubChem CID 135668575) has the molecular formula C15H11BrN4O4 and a molecular weight of 391.18 g/mol. Its IUPAC name is 5-[(2-bromo-4-nitrophenyl)iminomethyl]-6-hydroxy-1,4-dimethyl-2-oxopyridine-3-carbonitrile.

Molecular Properties

Compound Name5-[(2-bromo-4-nitrophenyl)iminomethyl]-6-hydroxy-1,4-dimethyl-2-oxopyridine-3-carbonitrile
PubChem CID135668575
Molecular FormulaC15H11BrN4O4
Molecular Weight391.18 g/mol
Exact Mass390.00
IUPAC Name5-[(2-bromo-4-nitrophenyl)iminomethyl]-6-hydroxy-1,4-dimethyl-2-oxopyridine-3-carbonitrile
SMILESCc1c(/C=N/c2ccc([N+](=O)[O-])cc2Br)c(O)n(C)c(=O)c1C#N
InChIInChI=1S/C15H11BrN4O4/c1-8-10(6-17)14(21)19(2)15(22)11(8)7-18-13-4-3-9(20(23)24)5-12(13)16/h3-5,7,22H,1-2H3/b18-7+
InChIKeyKTJAEGVBECDMQG-CNHKJKLMSA-N
XLogP2.69
TPSA121.52 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500391.18
LogP ≤ 52.69
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-bromo-4-nitrophenyl)iminomethyl]-6-hydroxy-4-methyl-2-oxo-1-propylpyridine-3-carbonitrile
CID 135668577
5-[(2-bromo-4-nitrophenyl)iminomethyl]-6-hydroxy-4-methyl-2-oxo-1-(2-phenylethyl)pyridine-3-carbonitrile
CID 135668594
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-ethyl-6-hydroxy-4-methyl-5-[(2-methyl-4-nitrophenyl)iminomethyl]-2-oxopyridine-3-carbonitrile
CID 135668889
6-hydroxy-4-methyl-5-[(2-methyl-4-nitrophenyl)iminomethyl]-1-(2-methylpropyl)-2-oxopyridine-3-carbonitrile
CID 135668895
1-butyl-5-[(2,6-dibromo-4-nitrophenyl)iminomethyl]-6-hydroxy-4-methyl-2-oxopyridine-3-carbonitrile
CID 135669290
1-cyclohexyl-6-hydroxy-4-methyl-5-[(2-methyl-4-nitrophenyl)iminomethyl]-2-oxopyridine-3-carbonitrile
CID 135668900
5-[(2,6-dibromo-4-nitrophenyl)iminomethyl]-6-hydroxy-4-methyl-2-oxo-1-pentylpyridine-3-carbonitrile
CID 135669291
1-benzyl-5-[(2,6-dibromo-4-nitrophenyl)iminomethyl]-6-hydroxy-4-methyl-2-oxopyridine-3-carbonitrile
CID 135669304
6-hydroxy-1,4-dimethyl-2-oxo-5-(phenyliminomethyl)pyridine-3-carbonitrile
CID 5127810
6-hydroxy-1-(2-methoxyethyl)-4-methyl-5-[(4-nitrophenyl)iminomethyl]-2-oxopyridine-3-carbonitrile
CID 135668335
5-[(2,6-dimethylphenyl)iminomethyl]-6-hydroxy-1,4-dimethyl-2-oxopyridine-3-carbonitrile
CID 4194159

Frequently Asked Questions

What is the IUPAC name of 5-[(2-bromo-4-nitrophenyl)iminomethyl]-6-hydroxy-1,4-dimethyl-2-oxopyridine-3-carbonitrile?
The IUPAC name of 5-[(2-bromo-4-nitrophenyl)iminomethyl]-6-hydroxy-1,4-dimethyl-2-oxopyridine-3-carbonitrile (CID 135668575) is 5-[(2-bromo-4-nitrophenyl)iminomethyl]-6-hydroxy-1,4-dimethyl-2-oxopyridine-3-carbonitrile.
What is the SMILES notation for 5-[(2-bromo-4-nitrophenyl)iminomethyl]-6-hydroxy-1,4-dimethyl-2-oxopyridine-3-carbonitrile?
The canonical SMILES for 5-[(2-bromo-4-nitrophenyl)iminomethyl]-6-hydroxy-1,4-dimethyl-2-oxopyridine-3-carbonitrile is Cc1c(/C=N/c2ccc([N+](=O)[O-])cc2Br)c(O)n(C)c(=O)c1C#N.
What is the InChIKey of 5-[(2-bromo-4-nitrophenyl)iminomethyl]-6-hydroxy-1,4-dimethyl-2-oxopyridine-3-carbonitrile?
The InChIKey is KTJAEGVBECDMQG-CNHKJKLMSA-N. The full InChI is InChI=1S/C15H11BrN4O4/c1-8-10(6-17)14(21)19(2)15(22)11(8)7-18-13-4-3-9(20(23)24)5-12(13)16/h3-5,7,22H,1-2H3/b18-7+.
What are the key properties of 5-[(2-bromo-4-nitrophenyl)iminomethyl]-6-hydroxy-1,4-dimethyl-2-oxopyridine-3-carbonitrile?
5-[(2-bromo-4-nitrophenyl)iminomethyl]-6-hydroxy-1,4-dimethyl-2-oxopyridine-3-carbonitrile has a molecular weight of 391.18 g/mol, XLogP of 2.69, 3 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(2-bromo-4-nitrophenyl)iminomethyl]-6-hydroxy-1,4-dimethyl-2-oxopyridine-3-carbonitrile is sourced from PubChem (CID 135668575), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).