3-amino-4a-(2-fluoro-5-nitrophenyl)-2-methyl-1,1-dioxo-7,7a-dihydro-5H-cyclopenta[e][1,2,4]thiadiazin-6-one

C13H13FN4O5S — CID 129202135

IUPAC3-amino-4a-(2-fluoro-5-nitrophenyl)-2-methyl-1,1-dioxo-7,7a-dihydro-5H-cyclopenta[e][1,2,4]thiadiazin-6-one
SMILESCN1C(N)=NC2(c3cc([N+](=O)[O-])ccc3F)CC(=O)CC2S1(=O)=O
InChIInChI=1S/C13H13FN4O5S/c1-17-12(15)16-13(6-8(19)5-11(13)24(17,22)23)9-4-7(18(20)21)2-3-10(9)14/h2-4,11H,5-6H2,1H3,(H2,15,16)
InChIKeySDNOERWNZDZPFG-UHFFFAOYSA-N
MW356.34 g/mol
LogP0.25
Rot. Bonds2

About 3-amino-4a-(2-fluoro-5-nitrophenyl)-2-methyl-1,1-dioxo-7,7a-dihydro-5H-cyclopenta[e][1,2,4]thiadiazin-6-one

3-amino-4a-(2-fluoro-5-nitrophenyl)-2-methyl-1,1-dioxo-7,7a-dihydro-5H-cyclopenta[e][1,2,4]thiadiazin-6-one (PubChem CID 129202135) has the molecular formula C13H13FN4O5S and a molecular weight of 356.34 g/mol. Its IUPAC name is 3-amino-4a-(2-fluoro-5-nitrophenyl)-2-methyl-1,1-dioxo-7,7a-dihydro-5H-cyclopenta[e][1,2,4]thiadiazin-6-one.

Molecular Properties

Compound Name3-amino-4a-(2-fluoro-5-nitrophenyl)-2-methyl-1,1-dioxo-7,7a-dihydro-5H-cyclopenta[e][1,2,4]thiadiazin-6-one
PubChem CID129202135
Molecular FormulaC13H13FN4O5S
Molecular Weight356.34 g/mol
Exact Mass356.06
IUPAC Name3-amino-4a-(2-fluoro-5-nitrophenyl)-2-methyl-1,1-dioxo-7,7a-dihydro-5H-cyclopenta[e][1,2,4]thiadiazin-6-one
SMILESCN1C(N)=NC2(c3cc([N+](=O)[O-])ccc3F)CC(=O)CC2S1(=O)=O
InChIInChI=1S/C13H13FN4O5S/c1-17-12(15)16-13(6-8(19)5-11(13)24(17,22)23)9-4-7(18(20)21)2-3-10(9)14/h2-4,11H,5-6H2,1H3,(H2,15,16)
InChIKeySDNOERWNZDZPFG-UHFFFAOYSA-N
XLogP0.25
TPSA135.97 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds2
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500356.34
LogP ≤ 50.25
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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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Frequently Asked Questions

What is the IUPAC name of 3-amino-4a-(2-fluoro-5-nitrophenyl)-2-methyl-1,1-dioxo-7,7a-dihydro-5H-cyclopenta[e][1,2,4]thiadiazin-6-one?
The IUPAC name of 3-amino-4a-(2-fluoro-5-nitrophenyl)-2-methyl-1,1-dioxo-7,7a-dihydro-5H-cyclopenta[e][1,2,4]thiadiazin-6-one (CID 129202135) is 3-amino-4a-(2-fluoro-5-nitrophenyl)-2-methyl-1,1-dioxo-7,7a-dihydro-5H-cyclopenta[e][1,2,4]thiadiazin-6-one.
What is the SMILES notation for 3-amino-4a-(2-fluoro-5-nitrophenyl)-2-methyl-1,1-dioxo-7,7a-dihydro-5H-cyclopenta[e][1,2,4]thiadiazin-6-one?
The canonical SMILES for 3-amino-4a-(2-fluoro-5-nitrophenyl)-2-methyl-1,1-dioxo-7,7a-dihydro-5H-cyclopenta[e][1,2,4]thiadiazin-6-one is CN1C(N)=NC2(c3cc([N+](=O)[O-])ccc3F)CC(=O)CC2S1(=O)=O.
What is the InChIKey of 3-amino-4a-(2-fluoro-5-nitrophenyl)-2-methyl-1,1-dioxo-7,7a-dihydro-5H-cyclopenta[e][1,2,4]thiadiazin-6-one?
The InChIKey is SDNOERWNZDZPFG-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H13FN4O5S/c1-17-12(15)16-13(6-8(19)5-11(13)24(17,22)23)9-4-7(18(20)21)2-3-10(9)14/h2-4,11H,5-6H2,1H3,(H2,15,16).
What are the key properties of 3-amino-4a-(2-fluoro-5-nitrophenyl)-2-methyl-1,1-dioxo-7,7a-dihydro-5H-cyclopenta[e][1,2,4]thiadiazin-6-one?
3-amino-4a-(2-fluoro-5-nitrophenyl)-2-methyl-1,1-dioxo-7,7a-dihydro-5H-cyclopenta[e][1,2,4]thiadiazin-6-one has a molecular weight of 356.34 g/mol, XLogP of 0.25, 2 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-amino-4a-(2-fluoro-5-nitrophenyl)-2-methyl-1,1-dioxo-7,7a-dihydro-5H-cyclopenta[e][1,2,4]thiadiazin-6-one is sourced from PubChem (CID 129202135), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).