5-[(4-bromo-2-methylphenyl)iminomethyl]-6-hydroxy-4-methyl-2-oxo-1H-pyridine-3-carbonitrile

C15H12BrN3O2 — CID 4166133

IUPAC5-[(4-bromo-2-methylphenyl)iminomethyl]-6-hydroxy-4-methyl-2-oxo-1H-pyridine-3-carbonitrile
SMILESCc1cc(Br)ccc1/N=C/c1c(O)[nH]c(=O)c(C#N)c1C
InChIInChI=1S/C15H12BrN3O2/c1-8-5-10(16)3-4-13(8)18-7-12-9(2)11(6-17)14(20)19-15(12)21/h3-5,7H,1-2H3,(H2,19,20,21)/b18-7+
InChIKeyLZPZYRNEWMVZFZ-CNHKJKLMSA-N
MW346.18 g/mol
LogP3.08
Rot. Bonds2

About 5-[(4-bromo-2-methylphenyl)iminomethyl]-6-hydroxy-4-methyl-2-oxo-1H-pyridine-3-carbonitrile

5-[(4-bromo-2-methylphenyl)iminomethyl]-6-hydroxy-4-methyl-2-oxo-1H-pyridine-3-carbonitrile (PubChem CID 4166133) has the molecular formula C15H12BrN3O2 and a molecular weight of 346.18 g/mol. Its IUPAC name is 5-[(4-bromo-2-methylphenyl)iminomethyl]-6-hydroxy-4-methyl-2-oxo-1H-pyridine-3-carbonitrile.

Molecular Properties

Compound Name5-[(4-bromo-2-methylphenyl)iminomethyl]-6-hydroxy-4-methyl-2-oxo-1H-pyridine-3-carbonitrile
PubChem CID4166133
Molecular FormulaC15H12BrN3O2
Molecular Weight346.18 g/mol
Exact Mass345.01
IUPAC Name5-[(4-bromo-2-methylphenyl)iminomethyl]-6-hydroxy-4-methyl-2-oxo-1H-pyridine-3-carbonitrile
SMILESCc1cc(Br)ccc1/N=C/c1c(O)[nH]c(=O)c(C#N)c1C
InChIInChI=1S/C15H12BrN3O2/c1-8-5-10(16)3-4-13(8)18-7-12-9(2)11(6-17)14(20)19-15(12)21/h3-5,7H,1-2H3,(H2,19,20,21)/b18-7+
InChIKeyLZPZYRNEWMVZFZ-CNHKJKLMSA-N
XLogP3.08
TPSA89.24 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500346.18
LogP ≤ 53.08
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 5-[(4-bromo-2-methylphenyl)iminomethyl]-6-hydroxy-4-methyl-2-oxo-1H-pyridine-3-carbonitrile?
The IUPAC name of 5-[(4-bromo-2-methylphenyl)iminomethyl]-6-hydroxy-4-methyl-2-oxo-1H-pyridine-3-carbonitrile (CID 4166133) is 5-[(4-bromo-2-methylphenyl)iminomethyl]-6-hydroxy-4-methyl-2-oxo-1H-pyridine-3-carbonitrile.
What is the SMILES notation for 5-[(4-bromo-2-methylphenyl)iminomethyl]-6-hydroxy-4-methyl-2-oxo-1H-pyridine-3-carbonitrile?
The canonical SMILES for 5-[(4-bromo-2-methylphenyl)iminomethyl]-6-hydroxy-4-methyl-2-oxo-1H-pyridine-3-carbonitrile is Cc1cc(Br)ccc1/N=C/c1c(O)[nH]c(=O)c(C#N)c1C.
What is the InChIKey of 5-[(4-bromo-2-methylphenyl)iminomethyl]-6-hydroxy-4-methyl-2-oxo-1H-pyridine-3-carbonitrile?
The InChIKey is LZPZYRNEWMVZFZ-CNHKJKLMSA-N. The full InChI is InChI=1S/C15H12BrN3O2/c1-8-5-10(16)3-4-13(8)18-7-12-9(2)11(6-17)14(20)19-15(12)21/h3-5,7H,1-2H3,(H2,19,20,21)/b18-7+.
What are the key properties of 5-[(4-bromo-2-methylphenyl)iminomethyl]-6-hydroxy-4-methyl-2-oxo-1H-pyridine-3-carbonitrile?
5-[(4-bromo-2-methylphenyl)iminomethyl]-6-hydroxy-4-methyl-2-oxo-1H-pyridine-3-carbonitrile has a molecular weight of 346.18 g/mol, XLogP of 3.08, 2 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(4-bromo-2-methylphenyl)iminomethyl]-6-hydroxy-4-methyl-2-oxo-1H-pyridine-3-carbonitrile is sourced from PubChem (CID 4166133), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).