3-chloro-2-(2,5-dichlorophenoxy)aniline

C12H8Cl3NO — CID 29030363

IUPAC3-chloro-2-(2,5-dichlorophenoxy)aniline
SMILESNc1cccc(Cl)c1Oc1cc(Cl)ccc1Cl
InChIInChI=1S/C12H8Cl3NO/c13-7-4-5-8(14)11(6-7)17-12-9(15)2-1-3-10(12)16/h1-6H,16H2
InChIKeyDWOSQFMBTDYAQM-UHFFFAOYSA-N
MW288.56 g/mol
LogP5.02
Rot. Bonds2

About 3-chloro-2-(2,5-dichlorophenoxy)aniline

3-chloro-2-(2,5-dichlorophenoxy)aniline (PubChem CID 29030363) has the molecular formula C12H8Cl3NO and a molecular weight of 288.56 g/mol. Its IUPAC name is 3-chloro-2-(2,5-dichlorophenoxy)aniline.

Molecular Properties

Compound Name3-chloro-2-(2,5-dichlorophenoxy)aniline
PubChem CID29030363
Molecular FormulaC12H8Cl3NO
Molecular Weight288.56 g/mol
Exact Mass286.97
IUPAC Name3-chloro-2-(2,5-dichlorophenoxy)aniline
SMILESNc1cccc(Cl)c1Oc1cc(Cl)ccc1Cl
InChIInChI=1S/C12H8Cl3NO/c13-7-4-5-8(14)11(6-7)17-12-9(15)2-1-3-10(12)16/h1-6H,16H2
InChIKeyDWOSQFMBTDYAQM-UHFFFAOYSA-N
XLogP5.02
TPSA35.25 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500288.56
LogP ≤ 55.02
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze 3-chloro-2-(2,5-dichlorophenoxy)aniline 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-(2,5-dichlorophenoxy)aniline?
The IUPAC name of 3-chloro-2-(2,5-dichlorophenoxy)aniline (CID 29030363) is 3-chloro-2-(2,5-dichlorophenoxy)aniline.
What is the SMILES notation for 3-chloro-2-(2,5-dichlorophenoxy)aniline?
The canonical SMILES for 3-chloro-2-(2,5-dichlorophenoxy)aniline is Nc1cccc(Cl)c1Oc1cc(Cl)ccc1Cl.
What is the InChIKey of 3-chloro-2-(2,5-dichlorophenoxy)aniline?
The InChIKey is DWOSQFMBTDYAQM-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H8Cl3NO/c13-7-4-5-8(14)11(6-7)17-12-9(15)2-1-3-10(12)16/h1-6H,16H2.
What are the key properties of 3-chloro-2-(2,5-dichlorophenoxy)aniline?
3-chloro-2-(2,5-dichlorophenoxy)aniline has a molecular weight of 288.56 g/mol, XLogP of 5.02, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-chloro-2-(2,5-dichlorophenoxy)aniline is sourced from PubChem (CID 29030363), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).