4-(2,3-dichloro-5,6-difluorophenyl)-6-methyl-2-oxo-1H-pyridine-3-carbonitrile

C13H6Cl2F2N2O — CID 168587267

IUPAC4-(2,3-dichloro-5,6-difluorophenyl)-6-methyl-2-oxo-1H-pyridine-3-carbonitrile
SMILESCc1cc(-c2c(F)c(F)cc(Cl)c2Cl)c(C#N)c(=O)[nH]1
InChIInChI=1S/C13H6Cl2F2N2O/c1-5-2-6(7(4-18)13(20)19-5)10-11(15)8(14)3-9(16)12(10)17/h2-3H,1H3,(H,19,20)
InChIKeyRQVGSBZXQIAEDL-UHFFFAOYSA-N
MW315.11 g/mol
LogP3.81
Rot. Bonds1

About 4-(2,3-dichloro-5,6-difluorophenyl)-6-methyl-2-oxo-1H-pyridine-3-carbonitrile

4-(2,3-dichloro-5,6-difluorophenyl)-6-methyl-2-oxo-1H-pyridine-3-carbonitrile (PubChem CID 168587267) has the molecular formula C13H6Cl2F2N2O and a molecular weight of 315.11 g/mol. Its IUPAC name is 4-(2,3-dichloro-5,6-difluorophenyl)-6-methyl-2-oxo-1H-pyridine-3-carbonitrile.

Molecular Properties

Compound Name4-(2,3-dichloro-5,6-difluorophenyl)-6-methyl-2-oxo-1H-pyridine-3-carbonitrile
PubChem CID168587267
Molecular FormulaC13H6Cl2F2N2O
Molecular Weight315.11 g/mol
Exact Mass313.98
IUPAC Name4-(2,3-dichloro-5,6-difluorophenyl)-6-methyl-2-oxo-1H-pyridine-3-carbonitrile
SMILESCc1cc(-c2c(F)c(F)cc(Cl)c2Cl)c(C#N)c(=O)[nH]1
InChIInChI=1S/C13H6Cl2F2N2O/c1-5-2-6(7(4-18)13(20)19-5)10-11(15)8(14)3-9(16)12(10)17/h2-3H,1H3,(H,19,20)
InChIKeyRQVGSBZXQIAEDL-UHFFFAOYSA-N
XLogP3.81
TPSA56.65 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500315.11
LogP ≤ 53.81
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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Frequently Asked Questions

What is the IUPAC name of 4-(2,3-dichloro-5,6-difluorophenyl)-6-methyl-2-oxo-1H-pyridine-3-carbonitrile?
The IUPAC name of 4-(2,3-dichloro-5,6-difluorophenyl)-6-methyl-2-oxo-1H-pyridine-3-carbonitrile (CID 168587267) is 4-(2,3-dichloro-5,6-difluorophenyl)-6-methyl-2-oxo-1H-pyridine-3-carbonitrile.
What is the SMILES notation for 4-(2,3-dichloro-5,6-difluorophenyl)-6-methyl-2-oxo-1H-pyridine-3-carbonitrile?
The canonical SMILES for 4-(2,3-dichloro-5,6-difluorophenyl)-6-methyl-2-oxo-1H-pyridine-3-carbonitrile is Cc1cc(-c2c(F)c(F)cc(Cl)c2Cl)c(C#N)c(=O)[nH]1.
What is the InChIKey of 4-(2,3-dichloro-5,6-difluorophenyl)-6-methyl-2-oxo-1H-pyridine-3-carbonitrile?
The InChIKey is RQVGSBZXQIAEDL-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H6Cl2F2N2O/c1-5-2-6(7(4-18)13(20)19-5)10-11(15)8(14)3-9(16)12(10)17/h2-3H,1H3,(H,19,20).
What are the key properties of 4-(2,3-dichloro-5,6-difluorophenyl)-6-methyl-2-oxo-1H-pyridine-3-carbonitrile?
4-(2,3-dichloro-5,6-difluorophenyl)-6-methyl-2-oxo-1H-pyridine-3-carbonitrile has a molecular weight of 315.11 g/mol, XLogP of 3.81, 1 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(2,3-dichloro-5,6-difluorophenyl)-6-methyl-2-oxo-1H-pyridine-3-carbonitrile is sourced from PubChem (CID 168587267), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).