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

C22H17BrN4O4 — CID 135668594

IUPAC5-[(2-bromo-4-nitrophenyl)iminomethyl]-6-hydroxy-4-methyl-2-oxo-1-(2-phenylethyl)pyridine-3-carbonitrile
SMILESCc1c(/C=N/c2ccc([N+](=O)[O-])cc2Br)c(O)n(CCc2ccccc2)c(=O)c1C#N
InChIInChI=1S/C22H17BrN4O4/c1-14-17(12-24)21(28)26(10-9-15-5-3-2-4-6-15)22(29)18(14)13-25-20-8-7-16(27(30)31)11-19(20)23/h2-8,11,13,29H,9-10H2,1H3/b25-13+
InChIKeyDOKOTCALJLPPNM-DHRITJCHSA-N
MW481.31 g/mol
LogP4.40
Rot. Bonds6

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

5-[(2-bromo-4-nitrophenyl)iminomethyl]-6-hydroxy-4-methyl-2-oxo-1-(2-phenylethyl)pyridine-3-carbonitrile (PubChem CID 135668594) has the molecular formula C22H17BrN4O4 and a molecular weight of 481.31 g/mol. Its IUPAC name is 5-[(2-bromo-4-nitrophenyl)iminomethyl]-6-hydroxy-4-methyl-2-oxo-1-(2-phenylethyl)pyridine-3-carbonitrile.

Molecular Properties

Compound Name5-[(2-bromo-4-nitrophenyl)iminomethyl]-6-hydroxy-4-methyl-2-oxo-1-(2-phenylethyl)pyridine-3-carbonitrile
PubChem CID135668594
Molecular FormulaC22H17BrN4O4
Molecular Weight481.31 g/mol
Exact Mass480.04
IUPAC Name5-[(2-bromo-4-nitrophenyl)iminomethyl]-6-hydroxy-4-methyl-2-oxo-1-(2-phenylethyl)pyridine-3-carbonitrile
SMILESCc1c(/C=N/c2ccc([N+](=O)[O-])cc2Br)c(O)n(CCc2ccccc2)c(=O)c1C#N
InChIInChI=1S/C22H17BrN4O4/c1-14-17(12-24)21(28)26(10-9-15-5-3-2-4-6-15)22(29)18(14)13-25-20-8-7-16(27(30)31)11-19(20)23/h2-8,11,13,29H,9-10H2,1H3/b25-13+
InChIKeyDOKOTCALJLPPNM-DHRITJCHSA-N
XLogP4.40
TPSA121.52 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500481.31
LogP ≤ 54.40
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'}

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

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

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-1,4-dimethyl-2-oxopyridine-3-carbonitrile
CID 135668575
1-benzyl-5-[(2,6-dibromo-4-nitrophenyl)iminomethyl]-6-hydroxy-4-methyl-2-oxopyridine-3-carbonitrile
CID 135669304
1-ethyl-6-hydroxy-4-methyl-5-[(2-methyl-4-nitrophenyl)iminomethyl]-2-oxopyridine-3-carbonitrile
CID 135668889
6-hydroxy-4-methyl-5-[[4-nitro-3-(trifluoromethyl)phenyl]iminomethyl]-2-oxo-1-(2-phenylethyl)pyridine-3-carbonitrile
CID 135669076
1-butyl-5-[(2,6-dibromo-4-nitrophenyl)iminomethyl]-6-hydroxy-4-methyl-2-oxopyridine-3-carbonitrile
CID 135669290
5-[(4-fluorophenyl)iminomethyl]-6-hydroxy-4-methyl-2-oxo-1-(2-phenylethyl)pyridine-3-carbonitrile
CID 979339
5-[(4-ethylphenyl)iminomethyl]-6-hydroxy-4-methyl-2-oxo-1-(2-phenylethyl)pyridine-3-carbonitrile
CID 135669241
5-[(2,6-dibromo-4-nitrophenyl)iminomethyl]-6-hydroxy-4-methyl-2-oxo-1-pentylpyridine-3-carbonitrile
CID 135669291
6-hydroxy-4-methyl-5-[(2-methyl-4-nitrophenyl)iminomethyl]-1-(2-methylpropyl)-2-oxopyridine-3-carbonitrile
CID 135668895
6-hydroxy-4-methyl-5-[(2-methyl-4-nitrophenyl)iminomethyl]-2-oxo-1-(pyridin-3-ylmethyl)pyridine-3-carbonitrile
CID 135668903
5-[(3-chloro-4-methylphenyl)iminomethyl]-6-hydroxy-4-methyl-2-oxo-1-(2-phenylethyl)pyridine-3-carbonitrile
CID 135668801

Frequently Asked Questions

What is the IUPAC name of 5-[(2-bromo-4-nitrophenyl)iminomethyl]-6-hydroxy-4-methyl-2-oxo-1-(2-phenylethyl)pyridine-3-carbonitrile?
The IUPAC name of 5-[(2-bromo-4-nitrophenyl)iminomethyl]-6-hydroxy-4-methyl-2-oxo-1-(2-phenylethyl)pyridine-3-carbonitrile (CID 135668594) is 5-[(2-bromo-4-nitrophenyl)iminomethyl]-6-hydroxy-4-methyl-2-oxo-1-(2-phenylethyl)pyridine-3-carbonitrile.
What is the SMILES notation for 5-[(2-bromo-4-nitrophenyl)iminomethyl]-6-hydroxy-4-methyl-2-oxo-1-(2-phenylethyl)pyridine-3-carbonitrile?
The canonical SMILES for 5-[(2-bromo-4-nitrophenyl)iminomethyl]-6-hydroxy-4-methyl-2-oxo-1-(2-phenylethyl)pyridine-3-carbonitrile is Cc1c(/C=N/c2ccc([N+](=O)[O-])cc2Br)c(O)n(CCc2ccccc2)c(=O)c1C#N.
What is the InChIKey of 5-[(2-bromo-4-nitrophenyl)iminomethyl]-6-hydroxy-4-methyl-2-oxo-1-(2-phenylethyl)pyridine-3-carbonitrile?
The InChIKey is DOKOTCALJLPPNM-DHRITJCHSA-N. The full InChI is InChI=1S/C22H17BrN4O4/c1-14-17(12-24)21(28)26(10-9-15-5-3-2-4-6-15)22(29)18(14)13-25-20-8-7-16(27(30)31)11-19(20)23/h2-8,11,13,29H,9-10H2,1H3/b25-13+.
What are the key properties of 5-[(2-bromo-4-nitrophenyl)iminomethyl]-6-hydroxy-4-methyl-2-oxo-1-(2-phenylethyl)pyridine-3-carbonitrile?
5-[(2-bromo-4-nitrophenyl)iminomethyl]-6-hydroxy-4-methyl-2-oxo-1-(2-phenylethyl)pyridine-3-carbonitrile has a molecular weight of 481.31 g/mol, XLogP of 4.40, 6 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-4-methyl-2-oxo-1-(2-phenylethyl)pyridine-3-carbonitrile is sourced from PubChem (CID 135668594), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).