3-(2-aminoethylsulfanyl)-1-(3-nitrophenyl)pyrrolidine-2,5-dione

C12H13N3O4S — CID 66525521

IUPAC3-(2-aminoethylsulfanyl)-1-(3-nitrophenyl)pyrrolidine-2,5-dione
SMILESNCCSC1CC(=O)N(c2cccc([N+](=O)[O-])c2)C1=O
InChIInChI=1S/C12H13N3O4S/c13-4-5-20-10-7-11(16)14(12(10)17)8-2-1-3-9(6-8)15(18)19/h1-3,6,10H,4-5,7,13H2
InChIKeyBYHAJLREWJCBPV-UHFFFAOYSA-N
MW295.32 g/mol
LogP0.92
Rot. Bonds5

About 3-(2-aminoethylsulfanyl)-1-(3-nitrophenyl)pyrrolidine-2,5-dione

3-(2-aminoethylsulfanyl)-1-(3-nitrophenyl)pyrrolidine-2,5-dione (PubChem CID 66525521) has the molecular formula C12H13N3O4S and a molecular weight of 295.32 g/mol. Its IUPAC name is 3-(2-aminoethylsulfanyl)-1-(3-nitrophenyl)pyrrolidine-2,5-dione.

Molecular Properties

Compound Name3-(2-aminoethylsulfanyl)-1-(3-nitrophenyl)pyrrolidine-2,5-dione
PubChem CID66525521
Molecular FormulaC12H13N3O4S
Molecular Weight295.32 g/mol
Exact Mass295.06
IUPAC Name3-(2-aminoethylsulfanyl)-1-(3-nitrophenyl)pyrrolidine-2,5-dione
SMILESNCCSC1CC(=O)N(c2cccc([N+](=O)[O-])c2)C1=O
InChIInChI=1S/C12H13N3O4S/c13-4-5-20-10-7-11(16)14(12(10)17)8-2-1-3-9(6-8)15(18)19/h1-3,6,10H,4-5,7,13H2
InChIKeyBYHAJLREWJCBPV-UHFFFAOYSA-N
XLogP0.92
TPSA106.54 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500295.32
LogP ≤ 50.92
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

3-(2-aminoethylsulfanyl)-1-(4-nitrophenyl)pyrrolidine-2,5-dione
CID 43827047
[(3S)-1-(3-nitrophenyl)-2,5-dioxopyrrolidin-3-yl] N'-[(Z)-(2-fluorophenyl)methylideneamino]carbamimidothioate
CID 27862900
[(3R)-1-(3-nitrophenyl)-2,5-dioxopyrrolidin-3-yl] N'-[(Z)-(3-nitrophenyl)methylideneamino]carbamimidothioate
CID 98116707
[1-(3-nitrophenyl)-2,5-dioxopyrrolidin-3-yl] N'-[(E)-(3-nitrophenyl)methylideneamino]carbamimidothioate
CID 126468766
2-[(3S)-1-(3-nitrophenyl)-2,5-dioxopyrrolidin-3-yl]sulfanylpyridine-3-carboxylic acid
CID 2225755
3-[3-(2,5-dioxo-1-phenylpyrrolidin-3-yl)sulfanylpropylsulfanyl]-1-phenylpyrrolidine-2,5-dione
CID 132966697
3-[(3R)-2,5-dioxo-1-phenylpyrrolidin-3-yl]sulfanylpropanoate
CID 6925384
3-(2-aminoethylsulfanyl)-1-(2-methylphenyl)pyrrolidine-2,5-dione;hydrochloride
CID 66525512
(3aR,7aS)-2-(3-nitrophenyl)-3a,4,5,6,7,7a-hexahydroisoindole-1,3-dione
CID 2245221
3-[[5-(3-nitrophenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]-1-phenylpyrrolidine-2,5-dione
CID 18870768
4-(3-nitrophenyl)thiomorpholine-3,5-dione
CID 3501787
4-[3-(2-aminoethylsulfanyl)-2,5-dioxopyrrolidin-1-yl]-N-(4,6-dimethylpyrimidin-2-yl)benzenesulfonamide
CID 43860663

Frequently Asked Questions

What is the IUPAC name of 3-(2-aminoethylsulfanyl)-1-(3-nitrophenyl)pyrrolidine-2,5-dione?
The IUPAC name of 3-(2-aminoethylsulfanyl)-1-(3-nitrophenyl)pyrrolidine-2,5-dione (CID 66525521) is 3-(2-aminoethylsulfanyl)-1-(3-nitrophenyl)pyrrolidine-2,5-dione.
What is the SMILES notation for 3-(2-aminoethylsulfanyl)-1-(3-nitrophenyl)pyrrolidine-2,5-dione?
The canonical SMILES for 3-(2-aminoethylsulfanyl)-1-(3-nitrophenyl)pyrrolidine-2,5-dione is NCCSC1CC(=O)N(c2cccc([N+](=O)[O-])c2)C1=O.
What is the InChIKey of 3-(2-aminoethylsulfanyl)-1-(3-nitrophenyl)pyrrolidine-2,5-dione?
The InChIKey is BYHAJLREWJCBPV-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13N3O4S/c13-4-5-20-10-7-11(16)14(12(10)17)8-2-1-3-9(6-8)15(18)19/h1-3,6,10H,4-5,7,13H2.
What are the key properties of 3-(2-aminoethylsulfanyl)-1-(3-nitrophenyl)pyrrolidine-2,5-dione?
3-(2-aminoethylsulfanyl)-1-(3-nitrophenyl)pyrrolidine-2,5-dione has a molecular weight of 295.32 g/mol, XLogP of 0.92, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2-aminoethylsulfanyl)-1-(3-nitrophenyl)pyrrolidine-2,5-dione is sourced from PubChem (CID 66525521), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).