2,3,5-trichloro-6-oxo-1H-pyridine-4-carbonitrile

C6HCl3N2O — CID 13057545

IUPAC2,3,5-trichloro-6-oxo-1H-pyridine-4-carbonitrile
SMILESN#Cc1c(Cl)c(Cl)[nH]c(=O)c1Cl
InChIInChI=1S/C6HCl3N2O/c7-3-2(1-10)4(8)6(12)11-5(3)9/h(H,11,12)
InChIKeyPZOSFZITIQBTKN-UHFFFAOYSA-N
MW223.45 g/mol
LogP2.21
Rot. Bonds

About 2,3,5-trichloro-6-oxo-1H-pyridine-4-carbonitrile

2,3,5-trichloro-6-oxo-1H-pyridine-4-carbonitrile (PubChem CID 13057545) has the molecular formula C6HCl3N2O and a molecular weight of 223.45 g/mol. Its IUPAC name is 2,3,5-trichloro-6-oxo-1H-pyridine-4-carbonitrile.

Molecular Properties

Compound Name2,3,5-trichloro-6-oxo-1H-pyridine-4-carbonitrile
PubChem CID13057545
Molecular FormulaC6HCl3N2O
Molecular Weight223.45 g/mol
Exact Mass221.92
IUPAC Name2,3,5-trichloro-6-oxo-1H-pyridine-4-carbonitrile
SMILESN#Cc1c(Cl)c(Cl)[nH]c(=O)c1Cl
InChIInChI=1S/C6HCl3N2O/c7-3-2(1-10)4(8)6(12)11-5(3)9/h(H,11,12)
InChIKeyPZOSFZITIQBTKN-UHFFFAOYSA-N
XLogP2.21
TPSA56.65 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500223.45
LogP ≤ 52.21
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2,3,5-trichloro-6-oxo-1H-pyridine-4-carbonitrile?
The IUPAC name of 2,3,5-trichloro-6-oxo-1H-pyridine-4-carbonitrile (CID 13057545) is 2,3,5-trichloro-6-oxo-1H-pyridine-4-carbonitrile.
What is the SMILES notation for 2,3,5-trichloro-6-oxo-1H-pyridine-4-carbonitrile?
The canonical SMILES for 2,3,5-trichloro-6-oxo-1H-pyridine-4-carbonitrile is N#Cc1c(Cl)c(Cl)[nH]c(=O)c1Cl.
What is the InChIKey of 2,3,5-trichloro-6-oxo-1H-pyridine-4-carbonitrile?
The InChIKey is PZOSFZITIQBTKN-UHFFFAOYSA-N. The full InChI is InChI=1S/C6HCl3N2O/c7-3-2(1-10)4(8)6(12)11-5(3)9/h(H,11,12).
What are the key properties of 2,3,5-trichloro-6-oxo-1H-pyridine-4-carbonitrile?
2,3,5-trichloro-6-oxo-1H-pyridine-4-carbonitrile has a molecular weight of 223.45 g/mol, XLogP of 2.21, 0 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2,3,5-trichloro-6-oxo-1H-pyridine-4-carbonitrile is sourced from PubChem (CID 13057545), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).