3,4,5,6-tetrachloropyridine-2-carbonitrile

C12Cl8N4 — CID 141345304

IUPAC3,4,5,6-tetrachloropyridine-2-carbonitrile
SMILESN#Cc1nc(Cl)c(Cl)c(Cl)c1Cl.N#Cc1nc(Cl)c(Cl)c(Cl)c1Cl
InChIInChI=1S/2C6Cl4N2/c2*7-3-2(1-11)12-6(10)5(9)4(3)8
InChIKeyAESQCVBDDDJMAY-UHFFFAOYSA-N
MW483.78 g/mol
LogP7.13
Rot. Bonds

About 3,4,5,6-tetrachloropyridine-2-carbonitrile

3,4,5,6-tetrachloropyridine-2-carbonitrile (PubChem CID 141345304) has the molecular formula C12Cl8N4 and a molecular weight of 483.78 g/mol. Its IUPAC name is 3,4,5,6-tetrachloropyridine-2-carbonitrile.

Molecular Properties

Compound Name3,4,5,6-tetrachloropyridine-2-carbonitrile
PubChem CID141345304
Molecular FormulaC12Cl8N4
Molecular Weight483.78 g/mol
Exact Mass479.76
IUPAC Name3,4,5,6-tetrachloropyridine-2-carbonitrile
SMILESN#Cc1nc(Cl)c(Cl)c(Cl)c1Cl.N#Cc1nc(Cl)c(Cl)c(Cl)c1Cl
InChIInChI=1S/2C6Cl4N2/c2*7-3-2(1-11)12-6(10)5(9)4(3)8
InChIKeyAESQCVBDDDJMAY-UHFFFAOYSA-N
XLogP7.13
TPSA73.36 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500483.78
LogP ≤ 57.13
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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 3,4,5,6-tetrachloropyridine-2-carbonitrile?
The IUPAC name of 3,4,5,6-tetrachloropyridine-2-carbonitrile (CID 141345304) is 3,4,5,6-tetrachloropyridine-2-carbonitrile.
What is the SMILES notation for 3,4,5,6-tetrachloropyridine-2-carbonitrile?
The canonical SMILES for 3,4,5,6-tetrachloropyridine-2-carbonitrile is N#Cc1nc(Cl)c(Cl)c(Cl)c1Cl.N#Cc1nc(Cl)c(Cl)c(Cl)c1Cl.
What is the InChIKey of 3,4,5,6-tetrachloropyridine-2-carbonitrile?
The InChIKey is AESQCVBDDDJMAY-UHFFFAOYSA-N. The full InChI is InChI=1S/2C6Cl4N2/c2*7-3-2(1-11)12-6(10)5(9)4(3)8.
What are the key properties of 3,4,5,6-tetrachloropyridine-2-carbonitrile?
3,4,5,6-tetrachloropyridine-2-carbonitrile has a molecular weight of 483.78 g/mol, XLogP of 7.13, 0 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3,4,5,6-tetrachloropyridine-2-carbonitrile is sourced from PubChem (CID 141345304), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).