6-nitro-4,5-dihydrobenzo[e][1,2,3]benzothiadiazole

C10H7N3O2S — CID 3011115

IUPAC6-nitro-4,5-dihydrobenzo[e][1,2,3]benzothiadiazole
SMILESO=[N+]([O-])c1cccc2c1CCc1snnc1-2
InChIInChI=1S/C10H7N3O2S/c14-13(15)8-3-1-2-7-6(8)4-5-9-10(7)11-12-16-9/h1-3H,4-5H2
InChIKeyFZPZAGFLHSDWBW-UHFFFAOYSA-N
MW233.25 g/mol
LogP2.21
Rot. Bonds1

About 6-nitro-4,5-dihydrobenzo[e][1,2,3]benzothiadiazole

6-nitro-4,5-dihydrobenzo[e][1,2,3]benzothiadiazole (PubChem CID 3011115) has the molecular formula C10H7N3O2S and a molecular weight of 233.25 g/mol. Its IUPAC name is 6-nitro-4,5-dihydrobenzo[e][1,2,3]benzothiadiazole.

Molecular Properties

Compound Name6-nitro-4,5-dihydrobenzo[e][1,2,3]benzothiadiazole
PubChem CID3011115
Molecular FormulaC10H7N3O2S
Molecular Weight233.25 g/mol
Exact Mass233.03
IUPAC Name6-nitro-4,5-dihydrobenzo[e][1,2,3]benzothiadiazole
SMILESO=[N+]([O-])c1cccc2c1CCc1snnc1-2
InChIInChI=1S/C10H7N3O2S/c14-13(15)8-3-1-2-7-6(8)4-5-9-10(7)11-12-16-9/h1-3H,4-5H2
InChIKeyFZPZAGFLHSDWBW-UHFFFAOYSA-N
XLogP2.21
TPSA68.92 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds1
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500233.25
LogP ≤ 52.21
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

4,5-Dihydronaphtho[1,2-d][1,2,3]thiadiazole
CID 851115
8-Nitro-4,5-dihydrobenzo[e][1,2,3]benzothiadiazole
CID 85884309
7-Nitro-4,5-dihydrobenzo[e][1,2,3]benzothiadiazole
CID 3011116
6-Nitro-4,5-dihydrobenzo[e][1,2,3]benzoselenadiazole
CID 3011118
7-Nitro-4,5-dihydrobenzo[e][1,2,3]benzoselenadiazole
CID 3011119
8-Nitrosulfanyl-4,5-dihydrobenzo[e][1,2,3]benzothiadiazole
CID 3011120
8-Nitrosulfanyl-4,5-dihydrobenzo[e][1,2,3]benzoselenadiazole
CID 3011121
4-(3-Nitrophenyl)-1,2,3-thiadiazole
CID 12894403
9-Nitronaphthothiadiazole
CID 129787940
Nitronaphthothiadiazole
CID 129788050

Frequently Asked Questions

What is the IUPAC name of 6-nitro-4,5-dihydrobenzo[e][1,2,3]benzothiadiazole?
The IUPAC name of 6-nitro-4,5-dihydrobenzo[e][1,2,3]benzothiadiazole (CID 3011115) is 6-nitro-4,5-dihydrobenzo[e][1,2,3]benzothiadiazole.
What is the SMILES notation for 6-nitro-4,5-dihydrobenzo[e][1,2,3]benzothiadiazole?
The canonical SMILES for 6-nitro-4,5-dihydrobenzo[e][1,2,3]benzothiadiazole is O=[N+]([O-])c1cccc2c1CCc1snnc1-2.
What is the InChIKey of 6-nitro-4,5-dihydrobenzo[e][1,2,3]benzothiadiazole?
The InChIKey is FZPZAGFLHSDWBW-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H7N3O2S/c14-13(15)8-3-1-2-7-6(8)4-5-9-10(7)11-12-16-9/h1-3H,4-5H2.
What are the key properties of 6-nitro-4,5-dihydrobenzo[e][1,2,3]benzothiadiazole?
6-nitro-4,5-dihydrobenzo[e][1,2,3]benzothiadiazole has a molecular weight of 233.25 g/mol, XLogP of 2.21, 1 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 6-nitro-4,5-dihydrobenzo[e][1,2,3]benzothiadiazole is sourced from PubChem (CID 3011115), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).