2-[(5-bromo-2-pyridinyl)amino]-3,5,6-trichlorobenzene-1,4-dicarbonitrile

C13H4BrCl3N4 — CID 89300280

IUPAC2-[(5-bromo-2-pyridinyl)amino]-3,5,6-trichlorobenzene-1,4-dicarbonitrile
SMILESN#Cc1c(Cl)c(Cl)c(C#N)c(Nc2ccc(Br)cn2)c1Cl
InChIInChI=1S/C13H4BrCl3N4/c14-6-1-2-9(20-5-6)21-13-8(4-19)11(16)10(15)7(3-18)12(13)17/h1-2,5H,(H,20,21)
InChIKeySTNOANOWJFFVGJ-UHFFFAOYSA-N
MW402.47 g/mol
LogP5.29
Rot. Bonds2

About 2-[(5-bromo-2-pyridinyl)amino]-3,5,6-trichlorobenzene-1,4-dicarbonitrile

2-[(5-bromo-2-pyridinyl)amino]-3,5,6-trichlorobenzene-1,4-dicarbonitrile (PubChem CID 89300280) has the molecular formula C13H4BrCl3N4 and a molecular weight of 402.47 g/mol. Its IUPAC name is 2-[(5-bromo-2-pyridinyl)amino]-3,5,6-trichlorobenzene-1,4-dicarbonitrile.

Molecular Properties

Compound Name2-[(5-bromo-2-pyridinyl)amino]-3,5,6-trichlorobenzene-1,4-dicarbonitrile
PubChem CID89300280
Molecular FormulaC13H4BrCl3N4
Molecular Weight402.47 g/mol
Exact Mass399.87
IUPAC Name2-[(5-bromo-2-pyridinyl)amino]-3,5,6-trichlorobenzene-1,4-dicarbonitrile
SMILESN#Cc1c(Cl)c(Cl)c(C#N)c(Nc2ccc(Br)cn2)c1Cl
InChIInChI=1S/C13H4BrCl3N4/c14-6-1-2-9(20-5-6)21-13-8(4-19)11(16)10(15)7(3-18)12(13)17/h1-2,5H,(H,20,21)
InChIKeySTNOANOWJFFVGJ-UHFFFAOYSA-N
XLogP5.29
TPSA72.50 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500402.47
LogP ≤ 55.29
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze 2-[(5-bromo-2-pyridinyl)amino]-3,5,6-trichlorobenzene-1,4-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-[(5-bromo-2-pyridinyl)amino]-3,5,6-trichlorobenzene-1,4-dicarbonitrile?
The IUPAC name of 2-[(5-bromo-2-pyridinyl)amino]-3,5,6-trichlorobenzene-1,4-dicarbonitrile (CID 89300280) is 2-[(5-bromo-2-pyridinyl)amino]-3,5,6-trichlorobenzene-1,4-dicarbonitrile.
What is the SMILES notation for 2-[(5-bromo-2-pyridinyl)amino]-3,5,6-trichlorobenzene-1,4-dicarbonitrile?
The canonical SMILES for 2-[(5-bromo-2-pyridinyl)amino]-3,5,6-trichlorobenzene-1,4-dicarbonitrile is N#Cc1c(Cl)c(Cl)c(C#N)c(Nc2ccc(Br)cn2)c1Cl.
What is the InChIKey of 2-[(5-bromo-2-pyridinyl)amino]-3,5,6-trichlorobenzene-1,4-dicarbonitrile?
The InChIKey is STNOANOWJFFVGJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H4BrCl3N4/c14-6-1-2-9(20-5-6)21-13-8(4-19)11(16)10(15)7(3-18)12(13)17/h1-2,5H,(H,20,21).
What are the key properties of 2-[(5-bromo-2-pyridinyl)amino]-3,5,6-trichlorobenzene-1,4-dicarbonitrile?
2-[(5-bromo-2-pyridinyl)amino]-3,5,6-trichlorobenzene-1,4-dicarbonitrile has a molecular weight of 402.47 g/mol, XLogP of 5.29, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(5-bromo-2-pyridinyl)amino]-3,5,6-trichlorobenzene-1,4-dicarbonitrile is sourced from PubChem (CID 89300280), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).