5-[(3-chloro-4-fluorophenyl)iminomethyl]-6-hydroxy-1-(2-methoxyethyl)-4-methyl-2-oxopyridine-3-carbonitrile

C17H15ClFN3O3 — CID 135649307

IUPAC5-[(3-chloro-4-fluorophenyl)iminomethyl]-6-hydroxy-1-(2-methoxyethyl)-4-methyl-2-oxopyridine-3-carbonitrile
SMILESCOCCn1c(O)c(/C=N/c2ccc(F)c(Cl)c2)c(C)c(C#N)c1=O
InChIInChI=1S/C17H15ClFN3O3/c1-10-12(8-20)16(23)22(5-6-25-2)17(24)13(10)9-21-11-3-4-15(19)14(18)7-11/h3-4,7,9,24H,5-6H2,1-2H3/b21-9+
InChIKeyOHHOLSIQTXLIIX-ZVBGSRNCSA-N
MW363.78 g/mol
LogP2.92
Rot. Bonds5

About 5-[(3-chloro-4-fluorophenyl)iminomethyl]-6-hydroxy-1-(2-methoxyethyl)-4-methyl-2-oxopyridine-3-carbonitrile

5-[(3-chloro-4-fluorophenyl)iminomethyl]-6-hydroxy-1-(2-methoxyethyl)-4-methyl-2-oxopyridine-3-carbonitrile (PubChem CID 135649307) has the molecular formula C17H15ClFN3O3 and a molecular weight of 363.78 g/mol. Its IUPAC name is 5-[(3-chloro-4-fluorophenyl)iminomethyl]-6-hydroxy-1-(2-methoxyethyl)-4-methyl-2-oxopyridine-3-carbonitrile.

Molecular Properties

Compound Name5-[(3-chloro-4-fluorophenyl)iminomethyl]-6-hydroxy-1-(2-methoxyethyl)-4-methyl-2-oxopyridine-3-carbonitrile
PubChem CID135649307
Molecular FormulaC17H15ClFN3O3
Molecular Weight363.78 g/mol
Exact Mass363.08
IUPAC Name5-[(3-chloro-4-fluorophenyl)iminomethyl]-6-hydroxy-1-(2-methoxyethyl)-4-methyl-2-oxopyridine-3-carbonitrile
SMILESCOCCn1c(O)c(/C=N/c2ccc(F)c(Cl)c2)c(C)c(C#N)c1=O
InChIInChI=1S/C17H15ClFN3O3/c1-10-12(8-20)16(23)22(5-6-25-2)17(24)13(10)9-21-11-3-4-15(19)14(18)7-11/h3-4,7,9,24H,5-6H2,1-2H3/b21-9+
InChIKeyOHHOLSIQTXLIIX-ZVBGSRNCSA-N
XLogP2.92
TPSA87.61 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500363.78
LogP ≤ 52.92
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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-[(3-chloro-4-fluorophenyl)iminomethyl]-6-hydroxy-1-(2-methoxyethyl)-4-methyl-2-oxopyridine-3-carbonitrile?
The IUPAC name of 5-[(3-chloro-4-fluorophenyl)iminomethyl]-6-hydroxy-1-(2-methoxyethyl)-4-methyl-2-oxopyridine-3-carbonitrile (CID 135649307) is 5-[(3-chloro-4-fluorophenyl)iminomethyl]-6-hydroxy-1-(2-methoxyethyl)-4-methyl-2-oxopyridine-3-carbonitrile.
What is the SMILES notation for 5-[(3-chloro-4-fluorophenyl)iminomethyl]-6-hydroxy-1-(2-methoxyethyl)-4-methyl-2-oxopyridine-3-carbonitrile?
The canonical SMILES for 5-[(3-chloro-4-fluorophenyl)iminomethyl]-6-hydroxy-1-(2-methoxyethyl)-4-methyl-2-oxopyridine-3-carbonitrile is COCCn1c(O)c(/C=N/c2ccc(F)c(Cl)c2)c(C)c(C#N)c1=O.
What is the InChIKey of 5-[(3-chloro-4-fluorophenyl)iminomethyl]-6-hydroxy-1-(2-methoxyethyl)-4-methyl-2-oxopyridine-3-carbonitrile?
The InChIKey is OHHOLSIQTXLIIX-ZVBGSRNCSA-N. The full InChI is InChI=1S/C17H15ClFN3O3/c1-10-12(8-20)16(23)22(5-6-25-2)17(24)13(10)9-21-11-3-4-15(19)14(18)7-11/h3-4,7,9,24H,5-6H2,1-2H3/b21-9+.
What are the key properties of 5-[(3-chloro-4-fluorophenyl)iminomethyl]-6-hydroxy-1-(2-methoxyethyl)-4-methyl-2-oxopyridine-3-carbonitrile?
5-[(3-chloro-4-fluorophenyl)iminomethyl]-6-hydroxy-1-(2-methoxyethyl)-4-methyl-2-oxopyridine-3-carbonitrile has a molecular weight of 363.78 g/mol, XLogP of 2.92, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(3-chloro-4-fluorophenyl)iminomethyl]-6-hydroxy-1-(2-methoxyethyl)-4-methyl-2-oxopyridine-3-carbonitrile is sourced from PubChem (CID 135649307), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).