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

C10H7N3O2SSe — CID 3011121

IUPAC8-nitrosulfanyl-4,5-dihydrobenzo[e][1,2,3]benzoselenadiazole
SMILESO=[N+]([O-])Sc1ccc2c(c1)-c1nn[se]c1CC2
InChIInChI=1S/C10H7N3O2SSe/c14-13(15)16-7-3-1-6-2-4-9-10(8(6)5-7)11-12-17-9/h1,3,5H,2,4H2
InChIKeyXUGABKSTKQSXPC-UHFFFAOYSA-N
MW312.21 g/mol
LogP1.58
Rot. Bonds2

About 8-nitrosulfanyl-4,5-dihydrobenzo[e][1,2,3]benzoselenadiazole

8-nitrosulfanyl-4,5-dihydrobenzo[e][1,2,3]benzoselenadiazole (PubChem CID 3011121) has the molecular formula C10H7N3O2SSe and a molecular weight of 312.21 g/mol. Its IUPAC name is 8-nitrosulfanyl-4,5-dihydrobenzo[e][1,2,3]benzoselenadiazole.

Molecular Properties

Compound Name8-nitrosulfanyl-4,5-dihydrobenzo[e][1,2,3]benzoselenadiazole
PubChem CID3011121
Molecular FormulaC10H7N3O2SSe
Molecular Weight312.21 g/mol
Exact Mass312.94
IUPAC Name8-nitrosulfanyl-4,5-dihydrobenzo[e][1,2,3]benzoselenadiazole
SMILESO=[N+]([O-])Sc1ccc2c(c1)-c1nn[se]c1CC2
InChIInChI=1S/C10H7N3O2SSe/c14-13(15)16-7-3-1-6-2-4-9-10(8(6)5-7)11-12-17-9/h1,3,5H,2,4H2
InChIKeyXUGABKSTKQSXPC-UHFFFAOYSA-N
XLogP1.58
TPSA68.92 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500312.21
LogP ≤ 51.58
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'sulphur_nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

4,5-Dihydronaphtho[1,2-d][1,2,3]thiadiazole
CID 851115
4,5-Dihydrobenzo[e][1,2,3]benzothiadiazole-8-sulfonamide
CID 11777759
8-Nitro-4,5-dihydrobenzo[e][1,2,3]benzothiadiazole
CID 85884309
6-Nitro-4,5-dihydrobenzo[e][1,2,3]benzothiadiazole
CID 3011115
7-Nitro-4,5-dihydrobenzo[e][1,2,3]benzothiadiazole
CID 3011116
5-Nitro-4,5-dihydrobenzo[e][1,2,3]benzoselenadiazole
CID 3011117
8-Nitrosulfanyl-4,5-dihydrobenzo[e][1,2,3]benzothiadiazole
CID 3011120

Frequently Asked Questions

What is the IUPAC name of 8-nitrosulfanyl-4,5-dihydrobenzo[e][1,2,3]benzoselenadiazole?
The IUPAC name of 8-nitrosulfanyl-4,5-dihydrobenzo[e][1,2,3]benzoselenadiazole (CID 3011121) is 8-nitrosulfanyl-4,5-dihydrobenzo[e][1,2,3]benzoselenadiazole.
What is the SMILES notation for 8-nitrosulfanyl-4,5-dihydrobenzo[e][1,2,3]benzoselenadiazole?
The canonical SMILES for 8-nitrosulfanyl-4,5-dihydrobenzo[e][1,2,3]benzoselenadiazole is O=[N+]([O-])Sc1ccc2c(c1)-c1nn[se]c1CC2.
What is the InChIKey of 8-nitrosulfanyl-4,5-dihydrobenzo[e][1,2,3]benzoselenadiazole?
The InChIKey is XUGABKSTKQSXPC-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H7N3O2SSe/c14-13(15)16-7-3-1-6-2-4-9-10(8(6)5-7)11-12-17-9/h1,3,5H,2,4H2.
What are the key properties of 8-nitrosulfanyl-4,5-dihydrobenzo[e][1,2,3]benzoselenadiazole?
8-nitrosulfanyl-4,5-dihydrobenzo[e][1,2,3]benzoselenadiazole has a molecular weight of 312.21 g/mol, XLogP of 1.58, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 8-nitrosulfanyl-4,5-dihydrobenzo[e][1,2,3]benzoselenadiazole is sourced from PubChem (CID 3011121), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).