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

C10H7N3O2Se — CID 3011119

IUPAC7-nitro-4,5-dihydrobenzo[e][1,2,3]benzoselenadiazole
SMILESO=[N+]([O-])c1ccc2c(c1)CCc1[se]nnc1-2
InChIInChI=1S/C10H7N3O2Se/c14-13(15)7-2-3-8-6(5-7)1-4-9-10(8)11-12-16-9/h2-3,5H,1,4H2
InChIKeyPPOXUIXAIQTKDT-UHFFFAOYSA-N
MW280.14 g/mol
LogP1.21
Rot. Bonds1

About 7-nitro-4,5-dihydrobenzo[e][1,2,3]benzoselenadiazole

7-nitro-4,5-dihydrobenzo[e][1,2,3]benzoselenadiazole (PubChem CID 3011119) has the molecular formula C10H7N3O2Se and a molecular weight of 280.14 g/mol. Its IUPAC name is 7-nitro-4,5-dihydrobenzo[e][1,2,3]benzoselenadiazole.

Molecular Properties

Compound Name7-nitro-4,5-dihydrobenzo[e][1,2,3]benzoselenadiazole
PubChem CID3011119
Molecular FormulaC10H7N3O2Se
Molecular Weight280.14 g/mol
Exact Mass280.97
IUPAC Name7-nitro-4,5-dihydrobenzo[e][1,2,3]benzoselenadiazole
SMILESO=[N+]([O-])c1ccc2c(c1)CCc1[se]nnc1-2
InChIInChI=1S/C10H7N3O2Se/c14-13(15)7-2-3-8-6(5-7)1-4-9-10(8)11-12-16-9/h2-3,5H,1,4H2
InChIKeyPPOXUIXAIQTKDT-UHFFFAOYSA-N
XLogP1.21
TPSA68.92 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500280.14
LogP ≤ 51.21
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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'}

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Related Compounds

4,5-Dihydrobenzo[e][1,2,3]benzoselenadiazole
CID 3011112
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
6-Nitro-4,5-dihydrobenzo[e][1,2,3]benzoselenadiazole
CID 3011118
4-(4-Nitrophenyl)-1,2,3-selenadiazole
CID 4386498
4-(2-Nitrophenyl)-1,2,3-selenadiazole
CID 12031009
4-(3-Nitrophenyl)-1,2,3-selenadiazole
CID 13302729
3,4-Dimethyl-7-nitro-1,2-benzoselenazole
CID 148247412
3-(4-Nitrophenyl)-4,5,6,7-tetrahydro-1,2-benzoselenazole
CID 153406990
5-nitro-2H-benzo[f]benzotriazole
CID 154069259

Frequently Asked Questions

What is the IUPAC name of 7-nitro-4,5-dihydrobenzo[e][1,2,3]benzoselenadiazole?
The IUPAC name of 7-nitro-4,5-dihydrobenzo[e][1,2,3]benzoselenadiazole (CID 3011119) is 7-nitro-4,5-dihydrobenzo[e][1,2,3]benzoselenadiazole.
What is the SMILES notation for 7-nitro-4,5-dihydrobenzo[e][1,2,3]benzoselenadiazole?
The canonical SMILES for 7-nitro-4,5-dihydrobenzo[e][1,2,3]benzoselenadiazole is O=[N+]([O-])c1ccc2c(c1)CCc1[se]nnc1-2.
What is the InChIKey of 7-nitro-4,5-dihydrobenzo[e][1,2,3]benzoselenadiazole?
The InChIKey is PPOXUIXAIQTKDT-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H7N3O2Se/c14-13(15)7-2-3-8-6(5-7)1-4-9-10(8)11-12-16-9/h2-3,5H,1,4H2.
What are the key properties of 7-nitro-4,5-dihydrobenzo[e][1,2,3]benzoselenadiazole?
7-nitro-4,5-dihydrobenzo[e][1,2,3]benzoselenadiazole has a molecular weight of 280.14 g/mol, XLogP of 1.21, 1 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 7-nitro-4,5-dihydrobenzo[e][1,2,3]benzoselenadiazole is sourced from PubChem (CID 3011119), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).