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

C17H15BrN4O4 — CID 135668577

IUPAC5-[(2-bromo-4-nitrophenyl)iminomethyl]-6-hydroxy-4-methyl-2-oxo-1-propylpyridine-3-carbonitrile
SMILESCCCn1c(O)c(/C=N/c2ccc([N+](=O)[O-])cc2Br)c(C)c(C#N)c1=O
InChIInChI=1S/C17H15BrN4O4/c1-3-6-21-16(23)12(8-19)10(2)13(17(21)24)9-20-15-5-4-11(22(25)26)7-14(15)18/h4-5,7,9,24H,3,6H2,1-2H3/b20-9+
InChIKeyIKYMTLBVYOLVMT-AWQFTUOYSA-N
MW419.24 g/mol
LogP3.57
Rot. Bonds5

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

5-[(2-bromo-4-nitrophenyl)iminomethyl]-6-hydroxy-4-methyl-2-oxo-1-propylpyridine-3-carbonitrile (PubChem CID 135668577) has the molecular formula C17H15BrN4O4 and a molecular weight of 419.24 g/mol. Its IUPAC name is 5-[(2-bromo-4-nitrophenyl)iminomethyl]-6-hydroxy-4-methyl-2-oxo-1-propylpyridine-3-carbonitrile.

Molecular Properties

Compound Name5-[(2-bromo-4-nitrophenyl)iminomethyl]-6-hydroxy-4-methyl-2-oxo-1-propylpyridine-3-carbonitrile
PubChem CID135668577
Molecular FormulaC17H15BrN4O4
Molecular Weight419.24 g/mol
Exact Mass418.03
IUPAC Name5-[(2-bromo-4-nitrophenyl)iminomethyl]-6-hydroxy-4-methyl-2-oxo-1-propylpyridine-3-carbonitrile
SMILESCCCn1c(O)c(/C=N/c2ccc([N+](=O)[O-])cc2Br)c(C)c(C#N)c1=O
InChIInChI=1S/C17H15BrN4O4/c1-3-6-21-16(23)12(8-19)10(2)13(17(21)24)9-20-15-5-4-11(22(25)26)7-14(15)18/h4-5,7,9,24H,3,6H2,1-2H3/b20-9+
InChIKeyIKYMTLBVYOLVMT-AWQFTUOYSA-N
XLogP3.57
TPSA121.52 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500419.24
LogP ≤ 53.57
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-propylpyridine-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

Frequently Asked Questions

What is the IUPAC name of 5-[(2-bromo-4-nitrophenyl)iminomethyl]-6-hydroxy-4-methyl-2-oxo-1-propylpyridine-3-carbonitrile?
The IUPAC name of 5-[(2-bromo-4-nitrophenyl)iminomethyl]-6-hydroxy-4-methyl-2-oxo-1-propylpyridine-3-carbonitrile (CID 135668577) is 5-[(2-bromo-4-nitrophenyl)iminomethyl]-6-hydroxy-4-methyl-2-oxo-1-propylpyridine-3-carbonitrile.
What is the SMILES notation for 5-[(2-bromo-4-nitrophenyl)iminomethyl]-6-hydroxy-4-methyl-2-oxo-1-propylpyridine-3-carbonitrile?
The canonical SMILES for 5-[(2-bromo-4-nitrophenyl)iminomethyl]-6-hydroxy-4-methyl-2-oxo-1-propylpyridine-3-carbonitrile is CCCn1c(O)c(/C=N/c2ccc([N+](=O)[O-])cc2Br)c(C)c(C#N)c1=O.
What is the InChIKey of 5-[(2-bromo-4-nitrophenyl)iminomethyl]-6-hydroxy-4-methyl-2-oxo-1-propylpyridine-3-carbonitrile?
The InChIKey is IKYMTLBVYOLVMT-AWQFTUOYSA-N. The full InChI is InChI=1S/C17H15BrN4O4/c1-3-6-21-16(23)12(8-19)10(2)13(17(21)24)9-20-15-5-4-11(22(25)26)7-14(15)18/h4-5,7,9,24H,3,6H2,1-2H3/b20-9+.
What are the key properties of 5-[(2-bromo-4-nitrophenyl)iminomethyl]-6-hydroxy-4-methyl-2-oxo-1-propylpyridine-3-carbonitrile?
5-[(2-bromo-4-nitrophenyl)iminomethyl]-6-hydroxy-4-methyl-2-oxo-1-propylpyridine-3-carbonitrile has a molecular weight of 419.24 g/mol, XLogP of 3.57, 5 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-propylpyridine-3-carbonitrile is sourced from PubChem (CID 135668577), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).