2-[(2,1,3-benzoselenadiazol-4-ylamino)methyl]-4,6-dichlorophenol

C13H9Cl2N3OSe — CID 43716002

IUPAC2-[(2,1,3-benzoselenadiazol-4-ylamino)methyl]-4,6-dichlorophenol
SMILESOc1c(Cl)cc(Cl)cc1CNc1cccc2n[se]nc12
InChIInChI=1S/C13H9Cl2N3OSe/c14-8-4-7(13(19)9(15)5-8)6-16-10-2-1-3-11-12(10)18-20-17-11/h1-5,16,19H,6H2
InChIKeyXNBKSNPICSYOAH-UHFFFAOYSA-N
MW373.10 g/mol
LogP3.31
Rot. Bonds3

About 2-[(2,1,3-benzoselenadiazol-4-ylamino)methyl]-4,6-dichlorophenol

2-[(2,1,3-benzoselenadiazol-4-ylamino)methyl]-4,6-dichlorophenol (PubChem CID 43716002) has the molecular formula C13H9Cl2N3OSe and a molecular weight of 373.10 g/mol. Its IUPAC name is 2-[(2,1,3-benzoselenadiazol-4-ylamino)methyl]-4,6-dichlorophenol.

Molecular Properties

Compound Name2-[(2,1,3-benzoselenadiazol-4-ylamino)methyl]-4,6-dichlorophenol
PubChem CID43716002
Molecular FormulaC13H9Cl2N3OSe
Molecular Weight373.10 g/mol
Exact Mass372.93
IUPAC Name2-[(2,1,3-benzoselenadiazol-4-ylamino)methyl]-4,6-dichlorophenol
SMILESOc1c(Cl)cc(Cl)cc1CNc1cccc2n[se]nc12
InChIInChI=1S/C13H9Cl2N3OSe/c14-8-4-7(13(19)9(15)5-8)6-16-10-2-1-3-11-12(10)18-20-17-11/h1-5,16,19H,6H2
InChIKeyXNBKSNPICSYOAH-UHFFFAOYSA-N
XLogP3.31
TPSA58.04 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500373.10
LogP ≤ 53.31
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'mannich_A(296)', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}

Analyze 2-[(2,1,3-benzoselenadiazol-4-ylamino)methyl]-4,6-dichlorophenol 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-[(2,1,3-benzoselenadiazol-4-ylamino)methyl]-4,6-dichlorophenol?
The IUPAC name of 2-[(2,1,3-benzoselenadiazol-4-ylamino)methyl]-4,6-dichlorophenol (CID 43716002) is 2-[(2,1,3-benzoselenadiazol-4-ylamino)methyl]-4,6-dichlorophenol.
What is the SMILES notation for 2-[(2,1,3-benzoselenadiazol-4-ylamino)methyl]-4,6-dichlorophenol?
The canonical SMILES for 2-[(2,1,3-benzoselenadiazol-4-ylamino)methyl]-4,6-dichlorophenol is Oc1c(Cl)cc(Cl)cc1CNc1cccc2n[se]nc12.
What is the InChIKey of 2-[(2,1,3-benzoselenadiazol-4-ylamino)methyl]-4,6-dichlorophenol?
The InChIKey is XNBKSNPICSYOAH-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H9Cl2N3OSe/c14-8-4-7(13(19)9(15)5-8)6-16-10-2-1-3-11-12(10)18-20-17-11/h1-5,16,19H,6H2.
What are the key properties of 2-[(2,1,3-benzoselenadiazol-4-ylamino)methyl]-4,6-dichlorophenol?
2-[(2,1,3-benzoselenadiazol-4-ylamino)methyl]-4,6-dichlorophenol has a molecular weight of 373.10 g/mol, XLogP of 3.31, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2,1,3-benzoselenadiazol-4-ylamino)methyl]-4,6-dichlorophenol is sourced from PubChem (CID 43716002), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).