2-[1-(4-nitrophenyl)-2,5-dioxopyrrolidin-3-yl]sulfanylpyridine-3-carboxylic acid

C16H11N3O6S — CID 2872532

IUPAC2-[1-(4-nitrophenyl)-2,5-dioxopyrrolidin-3-yl]sulfanylpyridine-3-carboxylic acid
SMILESO=C(O)c1cccnc1SC1CC(=O)N(c2ccc([N+](=O)[O-])cc2)C1=O
InChIInChI=1S/C16H11N3O6S/c20-13-8-12(26-14-11(16(22)23)2-1-7-17-14)15(21)18(13)9-3-5-10(6-4-9)19(24)25/h1-7,12H,8H2,(H,22,23)
InChIKeyWZBLSPDCFLPTIQ-UHFFFAOYSA-N
MW373.35 g/mol
LogP2.11
Rot. Bonds5

About 2-[1-(4-nitrophenyl)-2,5-dioxopyrrolidin-3-yl]sulfanylpyridine-3-carboxylic acid

2-[1-(4-nitrophenyl)-2,5-dioxopyrrolidin-3-yl]sulfanylpyridine-3-carboxylic acid (PubChem CID 2872532) has the molecular formula C16H11N3O6S and a molecular weight of 373.35 g/mol. Its IUPAC name is 2-[1-(4-nitrophenyl)-2,5-dioxopyrrolidin-3-yl]sulfanylpyridine-3-carboxylic acid.

Molecular Properties

Compound Name2-[1-(4-nitrophenyl)-2,5-dioxopyrrolidin-3-yl]sulfanylpyridine-3-carboxylic acid
PubChem CID2872532
Molecular FormulaC16H11N3O6S
Molecular Weight373.35 g/mol
Exact Mass373.04
IUPAC Name2-[1-(4-nitrophenyl)-2,5-dioxopyrrolidin-3-yl]sulfanylpyridine-3-carboxylic acid
SMILESO=C(O)c1cccnc1SC1CC(=O)N(c2ccc([N+](=O)[O-])cc2)C1=O
InChIInChI=1S/C16H11N3O6S/c20-13-8-12(26-14-11(16(22)23)2-1-7-17-14)15(21)18(13)9-3-5-10(6-4-9)19(24)25/h1-7,12H,8H2,(H,22,23)
InChIKeyWZBLSPDCFLPTIQ-UHFFFAOYSA-N
XLogP2.11
TPSA130.71 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500373.35
LogP ≤ 52.11
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'}, {'alert_name': 'phthalimide', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[1-(4-nitrophenyl)-2,5-dioxopyrrolidin-3-yl]sulfanylpyridine-3-carboxylic acid?
The IUPAC name of 2-[1-(4-nitrophenyl)-2,5-dioxopyrrolidin-3-yl]sulfanylpyridine-3-carboxylic acid (CID 2872532) is 2-[1-(4-nitrophenyl)-2,5-dioxopyrrolidin-3-yl]sulfanylpyridine-3-carboxylic acid.
What is the SMILES notation for 2-[1-(4-nitrophenyl)-2,5-dioxopyrrolidin-3-yl]sulfanylpyridine-3-carboxylic acid?
The canonical SMILES for 2-[1-(4-nitrophenyl)-2,5-dioxopyrrolidin-3-yl]sulfanylpyridine-3-carboxylic acid is O=C(O)c1cccnc1SC1CC(=O)N(c2ccc([N+](=O)[O-])cc2)C1=O.
What is the InChIKey of 2-[1-(4-nitrophenyl)-2,5-dioxopyrrolidin-3-yl]sulfanylpyridine-3-carboxylic acid?
The InChIKey is WZBLSPDCFLPTIQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H11N3O6S/c20-13-8-12(26-14-11(16(22)23)2-1-7-17-14)15(21)18(13)9-3-5-10(6-4-9)19(24)25/h1-7,12H,8H2,(H,22,23).
What are the key properties of 2-[1-(4-nitrophenyl)-2,5-dioxopyrrolidin-3-yl]sulfanylpyridine-3-carboxylic acid?
2-[1-(4-nitrophenyl)-2,5-dioxopyrrolidin-3-yl]sulfanylpyridine-3-carboxylic acid has a molecular weight of 373.35 g/mol, XLogP of 2.11, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-(4-nitrophenyl)-2,5-dioxopyrrolidin-3-yl]sulfanylpyridine-3-carboxylic acid is sourced from PubChem (CID 2872532), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).