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

C18H17Cl2N3O3 — CID 135668436

IUPAC5-[(2,3-dichlorophenyl)iminomethyl]-6-hydroxy-1-(3-methoxypropyl)-4-methyl-2-oxopyridine-3-carbonitrile
SMILESCOCCCn1c(O)c(/C=N/c2cccc(Cl)c2Cl)c(C)c(C#N)c1=O
InChIInChI=1S/C18H17Cl2N3O3/c1-11-12(9-21)17(24)23(7-4-8-26-2)18(25)13(11)10-22-15-6-3-5-14(19)16(15)20/h3,5-6,10,25H,4,7-8H2,1-2H3/b22-10+
InChIKeyOKHIXDPNZYYCRE-LSHDLFTRSA-N
MW394.26 g/mol
LogP3.83
Rot. Bonds6

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

5-[(2,3-dichlorophenyl)iminomethyl]-6-hydroxy-1-(3-methoxypropyl)-4-methyl-2-oxopyridine-3-carbonitrile (PubChem CID 135668436) has the molecular formula C18H17Cl2N3O3 and a molecular weight of 394.26 g/mol. Its IUPAC name is 5-[(2,3-dichlorophenyl)iminomethyl]-6-hydroxy-1-(3-methoxypropyl)-4-methyl-2-oxopyridine-3-carbonitrile.

Molecular Properties

Compound Name5-[(2,3-dichlorophenyl)iminomethyl]-6-hydroxy-1-(3-methoxypropyl)-4-methyl-2-oxopyridine-3-carbonitrile
PubChem CID135668436
Molecular FormulaC18H17Cl2N3O3
Molecular Weight394.26 g/mol
Exact Mass393.06
IUPAC Name5-[(2,3-dichlorophenyl)iminomethyl]-6-hydroxy-1-(3-methoxypropyl)-4-methyl-2-oxopyridine-3-carbonitrile
SMILESCOCCCn1c(O)c(/C=N/c2cccc(Cl)c2Cl)c(C)c(C#N)c1=O
InChIInChI=1S/C18H17Cl2N3O3/c1-11-12(9-21)17(24)23(7-4-8-26-2)18(25)13(11)10-22-15-6-3-5-14(19)16(15)20/h3,5-6,10,25H,4,7-8H2,1-2H3/b22-10+
InChIKeyOKHIXDPNZYYCRE-LSHDLFTRSA-N
XLogP3.83
TPSA87.61 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500394.26
LogP ≤ 53.83
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 5-[(2,3-dichlorophenyl)iminomethyl]-6-hydroxy-1-(3-methoxypropyl)-4-methyl-2-oxopyridine-3-carbonitrile?
The IUPAC name of 5-[(2,3-dichlorophenyl)iminomethyl]-6-hydroxy-1-(3-methoxypropyl)-4-methyl-2-oxopyridine-3-carbonitrile (CID 135668436) is 5-[(2,3-dichlorophenyl)iminomethyl]-6-hydroxy-1-(3-methoxypropyl)-4-methyl-2-oxopyridine-3-carbonitrile.
What is the SMILES notation for 5-[(2,3-dichlorophenyl)iminomethyl]-6-hydroxy-1-(3-methoxypropyl)-4-methyl-2-oxopyridine-3-carbonitrile?
The canonical SMILES for 5-[(2,3-dichlorophenyl)iminomethyl]-6-hydroxy-1-(3-methoxypropyl)-4-methyl-2-oxopyridine-3-carbonitrile is COCCCn1c(O)c(/C=N/c2cccc(Cl)c2Cl)c(C)c(C#N)c1=O.
What is the InChIKey of 5-[(2,3-dichlorophenyl)iminomethyl]-6-hydroxy-1-(3-methoxypropyl)-4-methyl-2-oxopyridine-3-carbonitrile?
The InChIKey is OKHIXDPNZYYCRE-LSHDLFTRSA-N. The full InChI is InChI=1S/C18H17Cl2N3O3/c1-11-12(9-21)17(24)23(7-4-8-26-2)18(25)13(11)10-22-15-6-3-5-14(19)16(15)20/h3,5-6,10,25H,4,7-8H2,1-2H3/b22-10+.
What are the key properties of 5-[(2,3-dichlorophenyl)iminomethyl]-6-hydroxy-1-(3-methoxypropyl)-4-methyl-2-oxopyridine-3-carbonitrile?
5-[(2,3-dichlorophenyl)iminomethyl]-6-hydroxy-1-(3-methoxypropyl)-4-methyl-2-oxopyridine-3-carbonitrile has a molecular weight of 394.26 g/mol, XLogP of 3.83, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(2,3-dichlorophenyl)iminomethyl]-6-hydroxy-1-(3-methoxypropyl)-4-methyl-2-oxopyridine-3-carbonitrile is sourced from PubChem (CID 135668436), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).