6-methyl-2-oxo-4-(2,3,6-trichlorophenyl)-1H-pyridine-3-carbonitrile

C13H7Cl3N2O — CID 168586700

IUPAC6-methyl-2-oxo-4-(2,3,6-trichlorophenyl)-1H-pyridine-3-carbonitrile
SMILESCc1cc(-c2c(Cl)ccc(Cl)c2Cl)c(C#N)c(=O)[nH]1
InChIInChI=1S/C13H7Cl3N2O/c1-6-4-7(8(5-17)13(19)18-6)11-9(14)2-3-10(15)12(11)16/h2-4H,1H3,(H,18,19)
InChIKeyFLJKURJCOGXJFY-UHFFFAOYSA-N
MW313.57 g/mol
LogP4.18
Rot. Bonds1

About 6-methyl-2-oxo-4-(2,3,6-trichlorophenyl)-1H-pyridine-3-carbonitrile

6-methyl-2-oxo-4-(2,3,6-trichlorophenyl)-1H-pyridine-3-carbonitrile (PubChem CID 168586700) has the molecular formula C13H7Cl3N2O and a molecular weight of 313.57 g/mol. Its IUPAC name is 6-methyl-2-oxo-4-(2,3,6-trichlorophenyl)-1H-pyridine-3-carbonitrile.

Molecular Properties

Compound Name6-methyl-2-oxo-4-(2,3,6-trichlorophenyl)-1H-pyridine-3-carbonitrile
PubChem CID168586700
Molecular FormulaC13H7Cl3N2O
Molecular Weight313.57 g/mol
Exact Mass311.96
IUPAC Name6-methyl-2-oxo-4-(2,3,6-trichlorophenyl)-1H-pyridine-3-carbonitrile
SMILESCc1cc(-c2c(Cl)ccc(Cl)c2Cl)c(C#N)c(=O)[nH]1
InChIInChI=1S/C13H7Cl3N2O/c1-6-4-7(8(5-17)13(19)18-6)11-9(14)2-3-10(15)12(11)16/h2-4H,1H3,(H,18,19)
InChIKeyFLJKURJCOGXJFY-UHFFFAOYSA-N
XLogP4.18
TPSA56.65 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500313.57
LogP ≤ 54.18
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}

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Related Compounds

4-(2,3-dichloro-5,6-difluorophenyl)-6-methyl-2-oxo-1H-pyridine-3-carbonitrile
CID 168587267
4-(2-chloro-5-fluorophenyl)-6-methyl-2-oxo-1H-pyridine-3-carbonitrile
CID 168587175
4-(2-chloro-4-methylphenyl)-6-methyl-2-oxo-1H-pyridine-3-carbonitrile
CID 168586093
4-(4-chloro-3,5-dimethylphenyl)-6-methyl-2-oxo-1H-pyridine-3-carbonitrile
CID 168585123
4-(5-chloro-2-fluorophenyl)-6-methyl-2-oxo-1H-pyridine-3-carbonitrile
CID 168584801
4-(3-chloro-2-fluorophenyl)-6-methyl-2-oxo-1H-pyridine-3-carbonitrile
CID 168584512
4-(4-bromo-3-chlorophenyl)-6-methyl-2-oxo-1H-pyridine-3-carbonitrile
CID 168587197
4-(2-bromo-5-chlorophenyl)-6-methyl-2-oxo-1H-pyridine-3-carbonitrile
CID 168584524
methyl 3,5-dichloro-4-(3-cyano-6-methyl-2-oxo-1H-pyridin-4-yl)benzoate
CID 168585162
6-methyl-4-[2-(4-methylphenyl)phenyl]-2-oxo-1H-pyridine-3-carbonitrile
CID 168584676
4-[3,4-dichloro-5-(trifluoromethyl)phenyl]-6-methyl-2-oxo-1H-pyridine-3-carbonitrile
CID 168586080
4-(4-bromophenyl)-6-methyl-2-oxo-1H-pyridine-3-carbonitrile
CID 947694

Frequently Asked Questions

What is the IUPAC name of 6-methyl-2-oxo-4-(2,3,6-trichlorophenyl)-1H-pyridine-3-carbonitrile?
The IUPAC name of 6-methyl-2-oxo-4-(2,3,6-trichlorophenyl)-1H-pyridine-3-carbonitrile (CID 168586700) is 6-methyl-2-oxo-4-(2,3,6-trichlorophenyl)-1H-pyridine-3-carbonitrile.
What is the SMILES notation for 6-methyl-2-oxo-4-(2,3,6-trichlorophenyl)-1H-pyridine-3-carbonitrile?
The canonical SMILES for 6-methyl-2-oxo-4-(2,3,6-trichlorophenyl)-1H-pyridine-3-carbonitrile is Cc1cc(-c2c(Cl)ccc(Cl)c2Cl)c(C#N)c(=O)[nH]1.
What is the InChIKey of 6-methyl-2-oxo-4-(2,3,6-trichlorophenyl)-1H-pyridine-3-carbonitrile?
The InChIKey is FLJKURJCOGXJFY-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H7Cl3N2O/c1-6-4-7(8(5-17)13(19)18-6)11-9(14)2-3-10(15)12(11)16/h2-4H,1H3,(H,18,19).
What are the key properties of 6-methyl-2-oxo-4-(2,3,6-trichlorophenyl)-1H-pyridine-3-carbonitrile?
6-methyl-2-oxo-4-(2,3,6-trichlorophenyl)-1H-pyridine-3-carbonitrile has a molecular weight of 313.57 g/mol, XLogP of 4.18, 1 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 6-methyl-2-oxo-4-(2,3,6-trichlorophenyl)-1H-pyridine-3-carbonitrile is sourced from PubChem (CID 168586700), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).