3-[3-(2-nitroanilino)-2,5-dioxopyrrolidin-1-yl]benzoic acid

C17H13N3O6 — CID 43860735

IUPAC3-[3-(2-nitroanilino)-2,5-dioxopyrrolidin-1-yl]benzoic acid
SMILESO=C(O)c1cccc(N2C(=O)CC(Nc3ccccc3[N+](=O)[O-])C2=O)c1
InChIInChI=1S/C17H13N3O6/c21-15-9-13(18-12-6-1-2-7-14(12)20(25)26)16(22)19(15)11-5-3-4-10(8-11)17(23)24/h1-8,13,18H,9H2,(H,23,24)
InChIKeyFYAIWVDVSUZBEC-UHFFFAOYSA-N
MW355.31 g/mol
LogP2.04
Rot. Bonds5

About 3-[3-(2-nitroanilino)-2,5-dioxopyrrolidin-1-yl]benzoic acid

3-[3-(2-nitroanilino)-2,5-dioxopyrrolidin-1-yl]benzoic acid (PubChem CID 43860735) has the molecular formula C17H13N3O6 and a molecular weight of 355.31 g/mol. Its IUPAC name is 3-[3-(2-nitroanilino)-2,5-dioxopyrrolidin-1-yl]benzoic acid.

Molecular Properties

Compound Name3-[3-(2-nitroanilino)-2,5-dioxopyrrolidin-1-yl]benzoic acid
PubChem CID43860735
Molecular FormulaC17H13N3O6
Molecular Weight355.31 g/mol
Exact Mass355.08
IUPAC Name3-[3-(2-nitroanilino)-2,5-dioxopyrrolidin-1-yl]benzoic acid
SMILESO=C(O)c1cccc(N2C(=O)CC(Nc3ccccc3[N+](=O)[O-])C2=O)c1
InChIInChI=1S/C17H13N3O6/c21-15-9-13(18-12-6-1-2-7-14(12)20(25)26)16(22)19(15)11-5-3-4-10(8-11)17(23)24/h1-8,13,18H,9H2,(H,23,24)
InChIKeyFYAIWVDVSUZBEC-UHFFFAOYSA-N
XLogP2.04
TPSA129.85 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500355.31
LogP ≤ 52.04
H-Bond Donors ≤ 52
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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Frequently Asked Questions

What is the IUPAC name of 3-[3-(2-nitroanilino)-2,5-dioxopyrrolidin-1-yl]benzoic acid?
The IUPAC name of 3-[3-(2-nitroanilino)-2,5-dioxopyrrolidin-1-yl]benzoic acid (CID 43860735) is 3-[3-(2-nitroanilino)-2,5-dioxopyrrolidin-1-yl]benzoic acid.
What is the SMILES notation for 3-[3-(2-nitroanilino)-2,5-dioxopyrrolidin-1-yl]benzoic acid?
The canonical SMILES for 3-[3-(2-nitroanilino)-2,5-dioxopyrrolidin-1-yl]benzoic acid is O=C(O)c1cccc(N2C(=O)CC(Nc3ccccc3[N+](=O)[O-])C2=O)c1.
What is the InChIKey of 3-[3-(2-nitroanilino)-2,5-dioxopyrrolidin-1-yl]benzoic acid?
The InChIKey is FYAIWVDVSUZBEC-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H13N3O6/c21-15-9-13(18-12-6-1-2-7-14(12)20(25)26)16(22)19(15)11-5-3-4-10(8-11)17(23)24/h1-8,13,18H,9H2,(H,23,24).
What are the key properties of 3-[3-(2-nitroanilino)-2,5-dioxopyrrolidin-1-yl]benzoic acid?
3-[3-(2-nitroanilino)-2,5-dioxopyrrolidin-1-yl]benzoic acid has a molecular weight of 355.31 g/mol, XLogP of 2.04, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3-(2-nitroanilino)-2,5-dioxopyrrolidin-1-yl]benzoic acid is sourced from PubChem (CID 43860735), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).