4-(2-fluoroethyl)-7-nitro-1,2,4-benzothiadiazine

C9H8FN3O2S — CID 90911568

IUPAC4-(2-fluoroethyl)-7-nitro-1,2,4-benzothiadiazine
SMILESO=[N+]([O-])c1ccc2c(c1)SN=CN2CCF
InChIInChI=1S/C9H8FN3O2S/c10-3-4-12-6-11-16-9-5-7(13(14)15)1-2-8(9)12/h1-2,5-6H,3-4H2
InChIKeyJYBMGAUAMCNVRK-UHFFFAOYSA-N
MW241.25 g/mol
LogP2.42
Rot. Bonds3

About 4-(2-fluoroethyl)-7-nitro-1,2,4-benzothiadiazine

4-(2-fluoroethyl)-7-nitro-1,2,4-benzothiadiazine (PubChem CID 90911568) has the molecular formula C9H8FN3O2S and a molecular weight of 241.25 g/mol. Its IUPAC name is 4-(2-fluoroethyl)-7-nitro-1,2,4-benzothiadiazine.

Molecular Properties

Compound Name4-(2-fluoroethyl)-7-nitro-1,2,4-benzothiadiazine
PubChem CID90911568
Molecular FormulaC9H8FN3O2S
Molecular Weight241.25 g/mol
Exact Mass241.03
IUPAC Name4-(2-fluoroethyl)-7-nitro-1,2,4-benzothiadiazine
SMILESO=[N+]([O-])c1ccc2c(c1)SN=CN2CCF
InChIInChI=1S/C9H8FN3O2S/c10-3-4-12-6-11-16-9-5-7(13(14)15)1-2-8(9)12/h1-2,5-6H,3-4H2
InChIKeyJYBMGAUAMCNVRK-UHFFFAOYSA-N
XLogP2.42
TPSA58.74 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500241.25
LogP ≤ 52.42
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'}, {'alert_name': 'sulphur_nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

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CID 87379332
9-benzyl-3,6-dinitrocarbazole
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5-(4-aminobutyl)-2-nitrobenzo[b][1,4]benzoxazepin-6-one;hydrochloride
CID 171340567
7-chloro-10-methyl-2-nitrophenothiazine
CID 12726103
1-(2-fluoro-4-nitrophenyl)pyrazole
CID 10703514
1-(2-fluoro-4-nitrophenyl)-2,5-dihydropyrrole
CID 57310080
1,4-bis(2-chloro-4-nitrophenyl)piperazine
CID 3829099
1-(2-fluoroethyl)-2,4-dinitrobenzene
CID 14809005
1-benzyl-1'-methyl-6'-nitro-2'-phenylspiro[1,3-diazinane-5,3'-2,4-dihydroquinoline]-2,4,6-trione
CID 4975703
(2'R,5R)-1-benzyl-1'-methyl-6'-nitro-2'-phenylspiro[1,3-diazinane-5,3'-2,4-dihydroquinoline]-2,4,6-trione
CID 98363939
9-(carbazol-9-ylmethyl)-3-nitrocarbazole
CID 15716134
2-iodo-1-methyl-5-nitro-2,1-benzothiazole
CID 134938491

Frequently Asked Questions

What is the IUPAC name of 4-(2-fluoroethyl)-7-nitro-1,2,4-benzothiadiazine?
The IUPAC name of 4-(2-fluoroethyl)-7-nitro-1,2,4-benzothiadiazine (CID 90911568) is 4-(2-fluoroethyl)-7-nitro-1,2,4-benzothiadiazine.
What is the SMILES notation for 4-(2-fluoroethyl)-7-nitro-1,2,4-benzothiadiazine?
The canonical SMILES for 4-(2-fluoroethyl)-7-nitro-1,2,4-benzothiadiazine is O=[N+]([O-])c1ccc2c(c1)SN=CN2CCF.
What is the InChIKey of 4-(2-fluoroethyl)-7-nitro-1,2,4-benzothiadiazine?
The InChIKey is JYBMGAUAMCNVRK-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H8FN3O2S/c10-3-4-12-6-11-16-9-5-7(13(14)15)1-2-8(9)12/h1-2,5-6H,3-4H2.
What are the key properties of 4-(2-fluoroethyl)-7-nitro-1,2,4-benzothiadiazine?
4-(2-fluoroethyl)-7-nitro-1,2,4-benzothiadiazine has a molecular weight of 241.25 g/mol, XLogP of 2.42, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(2-fluoroethyl)-7-nitro-1,2,4-benzothiadiazine is sourced from PubChem (CID 90911568), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).