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

C10H7N3O2S — CID 3011116

IUPAC7-nitro-4,5-dihydrobenzo[e][1,2,3]benzothiadiazole
SMILESO=[N+]([O-])c1ccc2c(c1)CCc1snnc1-2
InChIInChI=1S/C10H7N3O2S/c14-13(15)7-2-3-8-6(5-7)1-4-9-10(8)11-12-16-9/h2-3,5H,1,4H2
InChIKeyONACAANEESMGEJ-UHFFFAOYSA-N
MW233.25 g/mol
LogP2.21
Rot. Bonds1

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

7-nitro-4,5-dihydrobenzo[e][1,2,3]benzothiadiazole (PubChem CID 3011116) has the molecular formula C10H7N3O2S and a molecular weight of 233.25 g/mol. Its IUPAC name is 7-nitro-4,5-dihydrobenzo[e][1,2,3]benzothiadiazole.

Molecular Properties

Compound Name7-nitro-4,5-dihydrobenzo[e][1,2,3]benzothiadiazole
PubChem CID3011116
Molecular FormulaC10H7N3O2S
Molecular Weight233.25 g/mol
Exact Mass233.03
IUPAC Name7-nitro-4,5-dihydrobenzo[e][1,2,3]benzothiadiazole
SMILESO=[N+]([O-])c1ccc2c(c1)CCc1snnc1-2
InChIInChI=1S/C10H7N3O2S/c14-13(15)7-2-3-8-6(5-7)1-4-9-10(8)11-12-16-9/h2-3,5H,1,4H2
InChIKeyONACAANEESMGEJ-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
6-Nitro-4,5-dihydrobenzo[e][1,2,3]benzothiadiazole
CID 3011115
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
9-Nitronaphthothiadiazole
CID 129787940
Nitronaphthothiadiazole
CID 129788050
4,5-Bis-(4-nitrophenyl)-1,2,3-thiadiazole
CID 13427187
5-Methyl-4-(4-nitrophenyl)thiadiazole
CID 15169173
5-(Azidomethyl)-4-(4-nitrophenyl)thiadiazole
CID 21603370

Frequently Asked Questions

What is the IUPAC name of 7-nitro-4,5-dihydrobenzo[e][1,2,3]benzothiadiazole?
The IUPAC name of 7-nitro-4,5-dihydrobenzo[e][1,2,3]benzothiadiazole (CID 3011116) is 7-nitro-4,5-dihydrobenzo[e][1,2,3]benzothiadiazole.
What is the SMILES notation for 7-nitro-4,5-dihydrobenzo[e][1,2,3]benzothiadiazole?
The canonical SMILES for 7-nitro-4,5-dihydrobenzo[e][1,2,3]benzothiadiazole is O=[N+]([O-])c1ccc2c(c1)CCc1snnc1-2.
What is the InChIKey of 7-nitro-4,5-dihydrobenzo[e][1,2,3]benzothiadiazole?
The InChIKey is ONACAANEESMGEJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H7N3O2S/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]benzothiadiazole?
7-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 7-nitro-4,5-dihydrobenzo[e][1,2,3]benzothiadiazole is sourced from PubChem (CID 3011116), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).