4,5-dihydrobenzo[e][1,2,3]benzoselenadiazole

C10H8N2Se — CID 3011112

IUPAC4,5-dihydrobenzo[e][1,2,3]benzoselenadiazole
SMILESc1ccc2c(c1)CCc1[se]nnc1-2
InChIInChI=1S/C10H8N2Se/c1-2-4-8-7(3-1)5-6-9-10(8)11-12-13-9/h1-4H,5-6H2
InChIKeyZKWLDQHHFOPPST-UHFFFAOYSA-N
MW235.15 g/mol
LogP1.30
Rot. Bonds

About 4,5-dihydrobenzo[e][1,2,3]benzoselenadiazole

4,5-dihydrobenzo[e][1,2,3]benzoselenadiazole (PubChem CID 3011112) has the molecular formula C10H8N2Se and a molecular weight of 235.15 g/mol. Its IUPAC name is 4,5-dihydrobenzo[e][1,2,3]benzoselenadiazole.

Molecular Properties

Compound Name4,5-dihydrobenzo[e][1,2,3]benzoselenadiazole
PubChem CID3011112
Molecular FormulaC10H8N2Se
Molecular Weight235.15 g/mol
Exact Mass235.99
IUPAC Name4,5-dihydrobenzo[e][1,2,3]benzoselenadiazole
SMILESc1ccc2c(c1)CCc1[se]nnc1-2
InChIInChI=1S/C10H8N2Se/c1-2-4-8-7(3-1)5-6-9-10(8)11-12-13-9/h1-4H,5-6H2
InChIKeyZKWLDQHHFOPPST-UHFFFAOYSA-N
XLogP1.30
TPSA25.78 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500235.15
LogP ≤ 51.30
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

4,5-Dihydronaphtho[1,2-d][1,2,3]thiadiazole
CID 851115
5-Nitro-4,5-dihydrobenzo[e][1,2,3]benzoselenadiazole
CID 3011117
6-Nitro-4,5-dihydrobenzo[e][1,2,3]benzoselenadiazole
CID 3011118
7-Nitro-4,5-dihydrobenzo[e][1,2,3]benzoselenadiazole
CID 3011119
3-Selena-4,5-diazatetracyclo[12.4.0.02,6.07,12]octadeca-1(18),2(6),4,7,9,11,14,16-octaene
CID 12682367
4,5-Dihydrobenzo[e][2,1,3]benzothiadiazole
CID 85788273
4,5-Diphenyl-1,2,3-selenadiazole
CID 11161930
Naphthoselenadiazole
CID 87118927
4,5-dihydro-2H-benzo[e]benzotriazole
CID 132546523
5-Methyl-4-phenylselenadiazole
CID 134897569
4,4,9,9-Tetramethylbenzo[f][1,2,3]benzoselenadiazole
CID 13902309
5-Selena-3,4-diazatricyclo[9.4.0.02,6]pentadeca-1(15),2(6),3,11,13-pentaene
CID 21721570

Frequently Asked Questions

What is the IUPAC name of 4,5-dihydrobenzo[e][1,2,3]benzoselenadiazole?
The IUPAC name of 4,5-dihydrobenzo[e][1,2,3]benzoselenadiazole (CID 3011112) is 4,5-dihydrobenzo[e][1,2,3]benzoselenadiazole.
What is the SMILES notation for 4,5-dihydrobenzo[e][1,2,3]benzoselenadiazole?
The canonical SMILES for 4,5-dihydrobenzo[e][1,2,3]benzoselenadiazole is c1ccc2c(c1)CCc1[se]nnc1-2.
What is the InChIKey of 4,5-dihydrobenzo[e][1,2,3]benzoselenadiazole?
The InChIKey is ZKWLDQHHFOPPST-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H8N2Se/c1-2-4-8-7(3-1)5-6-9-10(8)11-12-13-9/h1-4H,5-6H2.
What are the key properties of 4,5-dihydrobenzo[e][1,2,3]benzoselenadiazole?
4,5-dihydrobenzo[e][1,2,3]benzoselenadiazole has a molecular weight of 235.15 g/mol, XLogP of 1.30, 0 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4,5-dihydrobenzo[e][1,2,3]benzoselenadiazole is sourced from PubChem (CID 3011112), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).