3-chloro-2-hydroxy-5-[(2,4,6-trichlorophenoxy)methylamino]benzonitrile

C14H8Cl4N2O2 — CID 21045192

IUPAC3-chloro-2-hydroxy-5-[(2,4,6-trichlorophenoxy)methylamino]benzonitrile
SMILESN#Cc1cc(NCOc2c(Cl)cc(Cl)cc2Cl)cc(Cl)c1O
InChIInChI=1S/C14H8Cl4N2O2/c15-8-2-11(17)14(12(18)3-8)22-6-20-9-1-7(5-19)13(21)10(16)4-9/h1-4,20-21H,6H2
InChIKeyMXNPMPHSTVYEBT-UHFFFAOYSA-N
MW378.04 g/mol
LogP5.33
Rot. Bonds4

About 3-chloro-2-hydroxy-5-[(2,4,6-trichlorophenoxy)methylamino]benzonitrile

3-chloro-2-hydroxy-5-[(2,4,6-trichlorophenoxy)methylamino]benzonitrile (PubChem CID 21045192) has the molecular formula C14H8Cl4N2O2 and a molecular weight of 378.04 g/mol. Its IUPAC name is 3-chloro-2-hydroxy-5-[(2,4,6-trichlorophenoxy)methylamino]benzonitrile.

Molecular Properties

Compound Name3-chloro-2-hydroxy-5-[(2,4,6-trichlorophenoxy)methylamino]benzonitrile
PubChem CID21045192
Molecular FormulaC14H8Cl4N2O2
Molecular Weight378.04 g/mol
Exact Mass375.93
IUPAC Name3-chloro-2-hydroxy-5-[(2,4,6-trichlorophenoxy)methylamino]benzonitrile
SMILESN#Cc1cc(NCOc2c(Cl)cc(Cl)cc2Cl)cc(Cl)c1O
InChIInChI=1S/C14H8Cl4N2O2/c15-8-2-11(17)14(12(18)3-8)22-6-20-9-1-7(5-19)13(21)10(16)4-9/h1-4,20-21H,6H2
InChIKeyMXNPMPHSTVYEBT-UHFFFAOYSA-N
XLogP5.33
TPSA65.28 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500378.04
LogP ≤ 55.33
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'hydroquinone', 'substructure': 'N/A'}

Analyze 3-chloro-2-hydroxy-5-[(2,4,6-trichlorophenoxy)methylamino]benzonitrile 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 3-chloro-2-hydroxy-5-[(2,4,6-trichlorophenoxy)methylamino]benzonitrile?
The IUPAC name of 3-chloro-2-hydroxy-5-[(2,4,6-trichlorophenoxy)methylamino]benzonitrile (CID 21045192) is 3-chloro-2-hydroxy-5-[(2,4,6-trichlorophenoxy)methylamino]benzonitrile.
What is the SMILES notation for 3-chloro-2-hydroxy-5-[(2,4,6-trichlorophenoxy)methylamino]benzonitrile?
The canonical SMILES for 3-chloro-2-hydroxy-5-[(2,4,6-trichlorophenoxy)methylamino]benzonitrile is N#Cc1cc(NCOc2c(Cl)cc(Cl)cc2Cl)cc(Cl)c1O.
What is the InChIKey of 3-chloro-2-hydroxy-5-[(2,4,6-trichlorophenoxy)methylamino]benzonitrile?
The InChIKey is MXNPMPHSTVYEBT-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H8Cl4N2O2/c15-8-2-11(17)14(12(18)3-8)22-6-20-9-1-7(5-19)13(21)10(16)4-9/h1-4,20-21H,6H2.
What are the key properties of 3-chloro-2-hydroxy-5-[(2,4,6-trichlorophenoxy)methylamino]benzonitrile?
3-chloro-2-hydroxy-5-[(2,4,6-trichlorophenoxy)methylamino]benzonitrile has a molecular weight of 378.04 g/mol, XLogP of 5.33, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-chloro-2-hydroxy-5-[(2,4,6-trichlorophenoxy)methylamino]benzonitrile is sourced from PubChem (CID 21045192), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).