5-[(2,3-dichlorophenyl)iminomethyl]-1-hexyl-6-hydroxy-4-methyl-2-oxopyridine-3-carbonitrile

C20H21Cl2N3O2 — CID 135668430

IUPAC5-[(2,3-dichlorophenyl)iminomethyl]-1-hexyl-6-hydroxy-4-methyl-2-oxopyridine-3-carbonitrile
SMILESCCCCCCn1c(O)c(/C=N/c2cccc(Cl)c2Cl)c(C)c(C#N)c1=O
InChIInChI=1S/C20H21Cl2N3O2/c1-3-4-5-6-10-25-19(26)14(11-23)13(2)15(20(25)27)12-24-17-9-7-8-16(21)18(17)22/h7-9,12,27H,3-6,10H2,1-2H3/b24-12+
InChIKeyZREYCYPDANIRPY-WYMPLXKRSA-N
MW406.31 g/mol
LogP5.37
Rot. Bonds7

About 5-[(2,3-dichlorophenyl)iminomethyl]-1-hexyl-6-hydroxy-4-methyl-2-oxopyridine-3-carbonitrile

5-[(2,3-dichlorophenyl)iminomethyl]-1-hexyl-6-hydroxy-4-methyl-2-oxopyridine-3-carbonitrile (PubChem CID 135668430) has the molecular formula C20H21Cl2N3O2 and a molecular weight of 406.31 g/mol. Its IUPAC name is 5-[(2,3-dichlorophenyl)iminomethyl]-1-hexyl-6-hydroxy-4-methyl-2-oxopyridine-3-carbonitrile.

Molecular Properties

Compound Name5-[(2,3-dichlorophenyl)iminomethyl]-1-hexyl-6-hydroxy-4-methyl-2-oxopyridine-3-carbonitrile
PubChem CID135668430
Molecular FormulaC20H21Cl2N3O2
Molecular Weight406.31 g/mol
Exact Mass405.10
IUPAC Name5-[(2,3-dichlorophenyl)iminomethyl]-1-hexyl-6-hydroxy-4-methyl-2-oxopyridine-3-carbonitrile
SMILESCCCCCCn1c(O)c(/C=N/c2cccc(Cl)c2Cl)c(C)c(C#N)c1=O
InChIInChI=1S/C20H21Cl2N3O2/c1-3-4-5-6-10-25-19(26)14(11-23)13(2)15(20(25)27)12-24-17-9-7-8-16(21)18(17)22/h7-9,12,27H,3-6,10H2,1-2H3/b24-12+
InChIKeyZREYCYPDANIRPY-WYMPLXKRSA-N
XLogP5.37
TPSA78.38 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500406.31
LogP ≤ 55.37
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

5-[(2,3-dichlorophenyl)iminomethyl]-6-hydroxy-1-(3-methoxypropyl)-4-methyl-2-oxopyridine-3-carbonitrile
CID 135668436
5-[(2,4-dichlorophenyl)iminomethyl]-6-hydroxy-4-methyl-2-oxo-1-pentylpyridine-3-carbonitrile
CID 135668391
5-[(2,6-dimethylphenyl)iminomethyl]-1-hexyl-6-hydroxy-4-methyl-2-oxopyridine-3-carbonitrile
CID 135669248
5-[(5-chloro-2-methoxyphenyl)iminomethyl]-6-hydroxy-4-methyl-2-oxo-1-pentylpyridine-3-carbonitrile
CID 135668765
1-butyl-5-[[4-[(1-butyl-5-cyano-2-hydroxy-4-methyl-6-oxo-3-pyridinyl)methylideneamino]phenyl]iminomethyl]-6-hydroxy-4-methyl-2-oxopyridine-3-carbonitrile
CID 136740461
5-[(4-fluorophenyl)iminomethyl]-6-hydroxy-4-methyl-2-oxo-1-pentylpyridine-3-carbonitrile
CID 135668662
5-[(3-chloro-2-methylphenyl)iminomethyl]-6-hydroxy-4-methyl-2-oxo-1-prop-2-enylpyridine-3-carbonitrile
CID 135668833
1-hexyl-6-hydroxy-5-[(4-methoxyphenyl)iminomethyl]-4-methyl-2-oxopyridine-3-carbonitrile
CID 135668232
1-butyl-5-[(2,5-dimethylphenyl)iminomethyl]-6-hydroxy-4-methyl-2-oxopyridine-3-carbonitrile
CID 135668912
ethyl 4-[(5-cyano-1-hexyl-2-hydroxy-4-methyl-6-oxo-3-pyridinyl)methylideneamino]benzoate
CID 135668980
N-[4-[(1-butyl-5-cyano-2-hydroxy-4-methyl-6-oxo-3-pyridinyl)methylideneamino]phenyl]acetamide
CID 135653138
5-[(2-chlorophenyl)diazenyl]-1-hexyl-2-hydroxy-4-methyl-6-oxopyridine-3-carbonitrile
CID 135835171

Frequently Asked Questions

What is the IUPAC name of 5-[(2,3-dichlorophenyl)iminomethyl]-1-hexyl-6-hydroxy-4-methyl-2-oxopyridine-3-carbonitrile?
The IUPAC name of 5-[(2,3-dichlorophenyl)iminomethyl]-1-hexyl-6-hydroxy-4-methyl-2-oxopyridine-3-carbonitrile (CID 135668430) is 5-[(2,3-dichlorophenyl)iminomethyl]-1-hexyl-6-hydroxy-4-methyl-2-oxopyridine-3-carbonitrile.
What is the SMILES notation for 5-[(2,3-dichlorophenyl)iminomethyl]-1-hexyl-6-hydroxy-4-methyl-2-oxopyridine-3-carbonitrile?
The canonical SMILES for 5-[(2,3-dichlorophenyl)iminomethyl]-1-hexyl-6-hydroxy-4-methyl-2-oxopyridine-3-carbonitrile is CCCCCCn1c(O)c(/C=N/c2cccc(Cl)c2Cl)c(C)c(C#N)c1=O.
What is the InChIKey of 5-[(2,3-dichlorophenyl)iminomethyl]-1-hexyl-6-hydroxy-4-methyl-2-oxopyridine-3-carbonitrile?
The InChIKey is ZREYCYPDANIRPY-WYMPLXKRSA-N. The full InChI is InChI=1S/C20H21Cl2N3O2/c1-3-4-5-6-10-25-19(26)14(11-23)13(2)15(20(25)27)12-24-17-9-7-8-16(21)18(17)22/h7-9,12,27H,3-6,10H2,1-2H3/b24-12+.
What are the key properties of 5-[(2,3-dichlorophenyl)iminomethyl]-1-hexyl-6-hydroxy-4-methyl-2-oxopyridine-3-carbonitrile?
5-[(2,3-dichlorophenyl)iminomethyl]-1-hexyl-6-hydroxy-4-methyl-2-oxopyridine-3-carbonitrile has a molecular weight of 406.31 g/mol, XLogP of 5.37, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(2,3-dichlorophenyl)iminomethyl]-1-hexyl-6-hydroxy-4-methyl-2-oxopyridine-3-carbonitrile is sourced from PubChem (CID 135668430), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).