4,5,6-trichloropyrimidine-2-carbonitrile

C5Cl3N3 — CID 10703605

IUPAC4,5,6-trichloropyrimidine-2-carbonitrile
SMILESN#Cc1nc(Cl)c(Cl)c(Cl)n1
InChIInChI=1S/C5Cl3N3/c6-3-4(7)10-2(1-9)11-5(3)8
InChIKeyXGEJRWSZUQUEKB-UHFFFAOYSA-N
MW208.44 g/mol
LogP2.31
Rot. Bonds

About 4,5,6-trichloropyrimidine-2-carbonitrile

4,5,6-trichloropyrimidine-2-carbonitrile (PubChem CID 10703605) has the molecular formula C5Cl3N3 and a molecular weight of 208.44 g/mol. Its IUPAC name is 4,5,6-trichloropyrimidine-2-carbonitrile.

Molecular Properties

Compound Name4,5,6-trichloropyrimidine-2-carbonitrile
PubChem CID10703605
Molecular FormulaC5Cl3N3
Molecular Weight208.44 g/mol
Exact Mass206.92
IUPAC Name4,5,6-trichloropyrimidine-2-carbonitrile
SMILESN#Cc1nc(Cl)c(Cl)c(Cl)n1
InChIInChI=1S/C5Cl3N3/c6-3-4(7)10-2(1-9)11-5(3)8
InChIKeyXGEJRWSZUQUEKB-UHFFFAOYSA-N
XLogP2.31
TPSA49.57 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500208.44
LogP ≤ 52.31
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 4,5,6-trichloropyrimidine-2-carbonitrile?
The IUPAC name of 4,5,6-trichloropyrimidine-2-carbonitrile (CID 10703605) is 4,5,6-trichloropyrimidine-2-carbonitrile.
What is the SMILES notation for 4,5,6-trichloropyrimidine-2-carbonitrile?
The canonical SMILES for 4,5,6-trichloropyrimidine-2-carbonitrile is N#Cc1nc(Cl)c(Cl)c(Cl)n1.
What is the InChIKey of 4,5,6-trichloropyrimidine-2-carbonitrile?
The InChIKey is XGEJRWSZUQUEKB-UHFFFAOYSA-N. The full InChI is InChI=1S/C5Cl3N3/c6-3-4(7)10-2(1-9)11-5(3)8.
What are the key properties of 4,5,6-trichloropyrimidine-2-carbonitrile?
4,5,6-trichloropyrimidine-2-carbonitrile has a molecular weight of 208.44 g/mol, XLogP of 2.31, 0 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4,5,6-trichloropyrimidine-2-carbonitrile is sourced from PubChem (CID 10703605), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).