3H-pyrrolo[2,3-e][2,1,3]benzoselenadiazole

C8H5N3Se — CID 5324583

IUPAC3H-pyrrolo[2,3-e][2,1,3]benzoselenadiazole
SMILESc1cc2ccc3[nH][se]nc3c2n1
InChIInChI=1S/C8H5N3Se/c1-2-6-8(11-12-10-6)7-5(1)3-4-9-7/h1-4,10H
InChIKeyFPJFMZYKDZZQRM-UHFFFAOYSA-N
MW222.11 g/mol
LogP1.17
Rot. Bonds

About 3H-pyrrolo[2,3-e][2,1,3]benzoselenadiazole

3H-pyrrolo[2,3-e][2,1,3]benzoselenadiazole (PubChem CID 5324583) has the molecular formula C8H5N3Se and a molecular weight of 222.11 g/mol. Its IUPAC name is 3H-pyrrolo[2,3-e][2,1,3]benzoselenadiazole.

Molecular Properties

Compound Name3H-pyrrolo[2,3-e][2,1,3]benzoselenadiazole
PubChem CID5324583
Molecular FormulaC8H5N3Se
Molecular Weight222.11 g/mol
Exact Mass222.96
IUPAC Name3H-pyrrolo[2,3-e][2,1,3]benzoselenadiazole
SMILESc1cc2ccc3[nH][se]nc3c2n1
InChIInChI=1S/C8H5N3Se/c1-2-6-8(11-12-10-6)7-5(1)3-4-9-7/h1-4,10H
InChIKeyFPJFMZYKDZZQRM-UHFFFAOYSA-N
XLogP1.17
TPSA41.57 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500222.11
LogP ≤ 51.17
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze 3H-pyrrolo[2,3-e][2,1,3]benzoselenadiazole 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 3H-pyrrolo[2,3-e][2,1,3]benzoselenadiazole?
The IUPAC name of 3H-pyrrolo[2,3-e][2,1,3]benzoselenadiazole (CID 5324583) is 3H-pyrrolo[2,3-e][2,1,3]benzoselenadiazole.
What is the SMILES notation for 3H-pyrrolo[2,3-e][2,1,3]benzoselenadiazole?
The canonical SMILES for 3H-pyrrolo[2,3-e][2,1,3]benzoselenadiazole is c1cc2ccc3[nH][se]nc3c2n1.
What is the InChIKey of 3H-pyrrolo[2,3-e][2,1,3]benzoselenadiazole?
The InChIKey is FPJFMZYKDZZQRM-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H5N3Se/c1-2-6-8(11-12-10-6)7-5(1)3-4-9-7/h1-4,10H.
What are the key properties of 3H-pyrrolo[2,3-e][2,1,3]benzoselenadiazole?
3H-pyrrolo[2,3-e][2,1,3]benzoselenadiazole has a molecular weight of 222.11 g/mol, XLogP of 1.17, 0 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3H-pyrrolo[2,3-e][2,1,3]benzoselenadiazole is sourced from PubChem (CID 5324583), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).