2,4,5-trichloro-6-(2,4,6-trichloroanilino)benzene-1,3-dicarbonitrile

C14H3Cl6N3 — CID 71722446

IUPAC2,4,5-trichloro-6-(2,4,6-trichloroanilino)benzene-1,3-dicarbonitrile
SMILESN#Cc1c(Cl)c(Cl)c(Nc2c(Cl)cc(Cl)cc2Cl)c(C#N)c1Cl
InChIInChI=1S/C14H3Cl6N3/c15-5-1-8(16)14(9(17)2-5)23-13-7(4-22)10(18)6(3-21)11(19)12(13)20/h1-2,23H
InChIKeyRNUHTLRCUPESEH-UHFFFAOYSA-N
MW425.92 g/mol
LogP7.09
Rot. Bonds2

About 2,4,5-trichloro-6-(2,4,6-trichloroanilino)benzene-1,3-dicarbonitrile

2,4,5-trichloro-6-(2,4,6-trichloroanilino)benzene-1,3-dicarbonitrile (PubChem CID 71722446) has the molecular formula C14H3Cl6N3 and a molecular weight of 425.92 g/mol. Its IUPAC name is 2,4,5-trichloro-6-(2,4,6-trichloroanilino)benzene-1,3-dicarbonitrile.

Molecular Properties

Compound Name2,4,5-trichloro-6-(2,4,6-trichloroanilino)benzene-1,3-dicarbonitrile
PubChem CID71722446
Molecular FormulaC14H3Cl6N3
Molecular Weight425.92 g/mol
Exact Mass422.85
IUPAC Name2,4,5-trichloro-6-(2,4,6-trichloroanilino)benzene-1,3-dicarbonitrile
SMILESN#Cc1c(Cl)c(Cl)c(Nc2c(Cl)cc(Cl)cc2Cl)c(C#N)c1Cl
InChIInChI=1S/C14H3Cl6N3/c15-5-1-8(16)14(9(17)2-5)23-13-7(4-22)10(18)6(3-21)11(19)12(13)20/h1-2,23H
InChIKeyRNUHTLRCUPESEH-UHFFFAOYSA-N
XLogP7.09
TPSA59.61 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms23
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500425.92
LogP ≤ 57.09
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze 2,4,5-trichloro-6-(2,4,6-trichloroanilino)benzene-1,3-dicarbonitrile with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 2,4,5-trichloro-6-(2,4,6-trichloroanilino)benzene-1,3-dicarbonitrile?
The IUPAC name of 2,4,5-trichloro-6-(2,4,6-trichloroanilino)benzene-1,3-dicarbonitrile (CID 71722446) is 2,4,5-trichloro-6-(2,4,6-trichloroanilino)benzene-1,3-dicarbonitrile.
What is the SMILES notation for 2,4,5-trichloro-6-(2,4,6-trichloroanilino)benzene-1,3-dicarbonitrile?
The canonical SMILES for 2,4,5-trichloro-6-(2,4,6-trichloroanilino)benzene-1,3-dicarbonitrile is N#Cc1c(Cl)c(Cl)c(Nc2c(Cl)cc(Cl)cc2Cl)c(C#N)c1Cl.
What is the InChIKey of 2,4,5-trichloro-6-(2,4,6-trichloroanilino)benzene-1,3-dicarbonitrile?
The InChIKey is RNUHTLRCUPESEH-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H3Cl6N3/c15-5-1-8(16)14(9(17)2-5)23-13-7(4-22)10(18)6(3-21)11(19)12(13)20/h1-2,23H.
What are the key properties of 2,4,5-trichloro-6-(2,4,6-trichloroanilino)benzene-1,3-dicarbonitrile?
2,4,5-trichloro-6-(2,4,6-trichloroanilino)benzene-1,3-dicarbonitrile has a molecular weight of 425.92 g/mol, XLogP of 7.09, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2,4,5-trichloro-6-(2,4,6-trichloroanilino)benzene-1,3-dicarbonitrile is sourced from PubChem (CID 71722446), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).