1-[2-[(5-nitro-2-pyridinyl)disulfanyl]butanoyloxy]-2,5-dioxopyrrolidine-3-sulfonic acid

C13H13N3O9S3 — CID 87716208

IUPAC1-[2-[(5-nitro-2-pyridinyl)disulfanyl]butanoyloxy]-2,5-dioxopyrrolidine-3-sulfonic acid
SMILESCCC(SSc1ccc([N+](=O)[O-])cn1)C(=O)ON1C(=O)CC(S(=O)(=O)O)C1=O
InChIInChI=1S/C13H13N3O9S3/c1-2-8(26-27-10-4-3-7(6-14-10)16(20)21)13(19)25-15-11(17)5-9(12(15)18)28(22,23)24/h3-4,6,8-9H,2,5H2,1H3,(H,22,23,24)
InChIKeyRQJSNXOXUILFNH-UHFFFAOYSA-N
MW451.46 g/mol
LogP0.98
Rot. Bonds8

About 1-[2-[(5-nitro-2-pyridinyl)disulfanyl]butanoyloxy]-2,5-dioxopyrrolidine-3-sulfonic acid

1-[2-[(5-nitro-2-pyridinyl)disulfanyl]butanoyloxy]-2,5-dioxopyrrolidine-3-sulfonic acid (PubChem CID 87716208) has the molecular formula C13H13N3O9S3 and a molecular weight of 451.46 g/mol. Its IUPAC name is 1-[2-[(5-nitro-2-pyridinyl)disulfanyl]butanoyloxy]-2,5-dioxopyrrolidine-3-sulfonic acid.

Molecular Properties

Compound Name1-[2-[(5-nitro-2-pyridinyl)disulfanyl]butanoyloxy]-2,5-dioxopyrrolidine-3-sulfonic acid
PubChem CID87716208
Molecular FormulaC13H13N3O9S3
Molecular Weight451.46 g/mol
Exact Mass450.98
IUPAC Name1-[2-[(5-nitro-2-pyridinyl)disulfanyl]butanoyloxy]-2,5-dioxopyrrolidine-3-sulfonic acid
SMILESCCC(SSc1ccc([N+](=O)[O-])cn1)C(=O)ON1C(=O)CC(S(=O)(=O)O)C1=O
InChIInChI=1S/C13H13N3O9S3/c1-2-8(26-27-10-4-3-7(6-14-10)16(20)21)13(19)25-15-11(17)5-9(12(15)18)28(22,23)24/h3-4,6,8-9H,2,5H2,1H3,(H,22,23,24)
InChIKeyRQJSNXOXUILFNH-UHFFFAOYSA-N
XLogP0.98
TPSA174.08 Ų
H-Bond Donors1
H-Bond Acceptors11
Rotatable Bonds8
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500451.46
LogP ≤ 50.98
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'disulphide', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'phthalimide', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-[2-[(5-nitro-2-pyridinyl)disulfanyl]butanoyloxy]-2,5-dioxopyrrolidine-3-sulfonic acid?
The IUPAC name of 1-[2-[(5-nitro-2-pyridinyl)disulfanyl]butanoyloxy]-2,5-dioxopyrrolidine-3-sulfonic acid (CID 87716208) is 1-[2-[(5-nitro-2-pyridinyl)disulfanyl]butanoyloxy]-2,5-dioxopyrrolidine-3-sulfonic acid.
What is the SMILES notation for 1-[2-[(5-nitro-2-pyridinyl)disulfanyl]butanoyloxy]-2,5-dioxopyrrolidine-3-sulfonic acid?
The canonical SMILES for 1-[2-[(5-nitro-2-pyridinyl)disulfanyl]butanoyloxy]-2,5-dioxopyrrolidine-3-sulfonic acid is CCC(SSc1ccc([N+](=O)[O-])cn1)C(=O)ON1C(=O)CC(S(=O)(=O)O)C1=O.
What is the InChIKey of 1-[2-[(5-nitro-2-pyridinyl)disulfanyl]butanoyloxy]-2,5-dioxopyrrolidine-3-sulfonic acid?
The InChIKey is RQJSNXOXUILFNH-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H13N3O9S3/c1-2-8(26-27-10-4-3-7(6-14-10)16(20)21)13(19)25-15-11(17)5-9(12(15)18)28(22,23)24/h3-4,6,8-9H,2,5H2,1H3,(H,22,23,24).
What are the key properties of 1-[2-[(5-nitro-2-pyridinyl)disulfanyl]butanoyloxy]-2,5-dioxopyrrolidine-3-sulfonic acid?
1-[2-[(5-nitro-2-pyridinyl)disulfanyl]butanoyloxy]-2,5-dioxopyrrolidine-3-sulfonic acid has a molecular weight of 451.46 g/mol, XLogP of 0.98, 8 rotatable bonds, 1 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-[(5-nitro-2-pyridinyl)disulfanyl]butanoyloxy]-2,5-dioxopyrrolidine-3-sulfonic acid is sourced from PubChem (CID 87716208), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).