1-[(3,5-dichloro-2-hydroxyphenyl)methylideneamino]-4,6-dimethyl-2-oxopyridine-3-carbonitrile

C15H11Cl2N3O2 — CID 686948

IUPAC1-[(3,5-dichloro-2-hydroxyphenyl)methylideneamino]-4,6-dimethyl-2-oxopyridine-3-carbonitrile
SMILESCc1cc(C)n(N=Cc2cc(Cl)cc(Cl)c2O)c(=O)c1C#N
InChIInChI=1S/C15H11Cl2N3O2/c1-8-3-9(2)20(15(22)12(8)6-18)19-7-10-4-11(16)5-13(17)14(10)21/h3-5,7,21H,1-2H3
InChIKeyBOQDSEPJFAGBCA-UHFFFAOYSA-N
MW336.18 g/mol
LogP3.23
Rot. Bonds2

About 1-[(3,5-dichloro-2-hydroxyphenyl)methylideneamino]-4,6-dimethyl-2-oxopyridine-3-carbonitrile

1-[(3,5-dichloro-2-hydroxyphenyl)methylideneamino]-4,6-dimethyl-2-oxopyridine-3-carbonitrile (PubChem CID 686948) has the molecular formula C15H11Cl2N3O2 and a molecular weight of 336.18 g/mol. Its IUPAC name is 1-[(3,5-dichloro-2-hydroxyphenyl)methylideneamino]-4,6-dimethyl-2-oxopyridine-3-carbonitrile.

Molecular Properties

Compound Name1-[(3,5-dichloro-2-hydroxyphenyl)methylideneamino]-4,6-dimethyl-2-oxopyridine-3-carbonitrile
PubChem CID686948
Molecular FormulaC15H11Cl2N3O2
Molecular Weight336.18 g/mol
Exact Mass335.02
IUPAC Name1-[(3,5-dichloro-2-hydroxyphenyl)methylideneamino]-4,6-dimethyl-2-oxopyridine-3-carbonitrile
SMILESCc1cc(C)n(N=Cc2cc(Cl)cc(Cl)c2O)c(=O)c1C#N
InChIInChI=1S/C15H11Cl2N3O2/c1-8-3-9(2)20(15(22)12(8)6-18)19-7-10-4-11(16)5-13(17)14(10)21/h3-5,7,21H,1-2H3
InChIKeyBOQDSEPJFAGBCA-UHFFFAOYSA-N
XLogP3.23
TPSA78.38 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500336.18
LogP ≤ 53.23
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'hzone_phenol_A(479)', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-[(3,5-dichloro-2-hydroxyphenyl)methylideneamino]-4,6-dimethyl-2-oxopyridine-3-carbonitrile?
The IUPAC name of 1-[(3,5-dichloro-2-hydroxyphenyl)methylideneamino]-4,6-dimethyl-2-oxopyridine-3-carbonitrile (CID 686948) is 1-[(3,5-dichloro-2-hydroxyphenyl)methylideneamino]-4,6-dimethyl-2-oxopyridine-3-carbonitrile.
What is the SMILES notation for 1-[(3,5-dichloro-2-hydroxyphenyl)methylideneamino]-4,6-dimethyl-2-oxopyridine-3-carbonitrile?
The canonical SMILES for 1-[(3,5-dichloro-2-hydroxyphenyl)methylideneamino]-4,6-dimethyl-2-oxopyridine-3-carbonitrile is Cc1cc(C)n(N=Cc2cc(Cl)cc(Cl)c2O)c(=O)c1C#N.
What is the InChIKey of 1-[(3,5-dichloro-2-hydroxyphenyl)methylideneamino]-4,6-dimethyl-2-oxopyridine-3-carbonitrile?
The InChIKey is BOQDSEPJFAGBCA-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H11Cl2N3O2/c1-8-3-9(2)20(15(22)12(8)6-18)19-7-10-4-11(16)5-13(17)14(10)21/h3-5,7,21H,1-2H3.
What are the key properties of 1-[(3,5-dichloro-2-hydroxyphenyl)methylideneamino]-4,6-dimethyl-2-oxopyridine-3-carbonitrile?
1-[(3,5-dichloro-2-hydroxyphenyl)methylideneamino]-4,6-dimethyl-2-oxopyridine-3-carbonitrile has a molecular weight of 336.18 g/mol, XLogP of 3.23, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(3,5-dichloro-2-hydroxyphenyl)methylideneamino]-4,6-dimethyl-2-oxopyridine-3-carbonitrile is sourced from PubChem (CID 686948), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).