5-[3-(4-nitroanilino)-2,5-dioxopyrrolidin-1-yl]benzene-1,3-dicarboxylic acid

C18H13N3O8 — CID 43861033

IUPAC5-[3-(4-nitroanilino)-2,5-dioxopyrrolidin-1-yl]benzene-1,3-dicarboxylic acid
SMILESO=C(O)c1cc(C(=O)O)cc(N2C(=O)CC(Nc3ccc([N+](=O)[O-])cc3)C2=O)c1
InChIInChI=1S/C18H13N3O8/c22-15-8-14(19-11-1-3-12(4-2-11)21(28)29)16(23)20(15)13-6-9(17(24)25)5-10(7-13)18(26)27/h1-7,14,19H,8H2,(H,24,25)(H,26,27)
InChIKeyFFTJOOOXXLRGAK-UHFFFAOYSA-N
MW399.32 g/mol
LogP1.74
Rot. Bonds6

About 5-[3-(4-nitroanilino)-2,5-dioxopyrrolidin-1-yl]benzene-1,3-dicarboxylic acid

5-[3-(4-nitroanilino)-2,5-dioxopyrrolidin-1-yl]benzene-1,3-dicarboxylic acid (PubChem CID 43861033) has the molecular formula C18H13N3O8 and a molecular weight of 399.32 g/mol. Its IUPAC name is 5-[3-(4-nitroanilino)-2,5-dioxopyrrolidin-1-yl]benzene-1,3-dicarboxylic acid.

Molecular Properties

Compound Name5-[3-(4-nitroanilino)-2,5-dioxopyrrolidin-1-yl]benzene-1,3-dicarboxylic acid
PubChem CID43861033
Molecular FormulaC18H13N3O8
Molecular Weight399.32 g/mol
Exact Mass399.07
IUPAC Name5-[3-(4-nitroanilino)-2,5-dioxopyrrolidin-1-yl]benzene-1,3-dicarboxylic acid
SMILESO=C(O)c1cc(C(=O)O)cc(N2C(=O)CC(Nc3ccc([N+](=O)[O-])cc3)C2=O)c1
InChIInChI=1S/C18H13N3O8/c22-15-8-14(19-11-1-3-12(4-2-11)21(28)29)16(23)20(15)13-6-9(17(24)25)5-10(7-13)18(26)27/h1-7,14,19H,8H2,(H,24,25)(H,26,27)
InChIKeyFFTJOOOXXLRGAK-UHFFFAOYSA-N
XLogP1.74
TPSA167.15 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500399.32
LogP ≤ 51.74
H-Bond Donors ≤ 53
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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Related Compounds

3-(4-nitroanilino)-1-phenylpyrrolidine-2,5-dione
CID 19163761
3-[3-(4-bromoanilino)-2,5-dioxopyrrolidin-1-yl]benzoic acid
CID 43844269
3-[3-(2-nitroanilino)-2,5-dioxopyrrolidin-1-yl]benzoic acid
CID 43860735
4-[3-(4-chloroanilino)-2,5-dioxopyrrolidin-1-yl]benzoic acid
CID 2851413
1-(2-ethylphenyl)-3-(4-nitroanilino)pyrrolidine-2,5-dione
CID 19163771
5-[2,5-dioxo-3-[2-(trifluoromethyl)anilino]pyrrolidin-1-yl]benzene-1,3-dicarboxylic acid
CID 43861018
5-[3-(4-chloro-2-hydroxyanilino)-2,5-dioxopyrrolidin-1-yl]benzene-1,3-dicarboxylic acid
CID 43860997
2-[4-[3-(2-hydroxy-4-nitroanilino)-2,5-dioxopyrrolidin-1-yl]phenyl]acetic acid
CID 43860776
(3S)-1-(3-acetylphenyl)-3-(2-methoxy-5-nitroanilino)pyrrolidine-2,5-dione
CID 8891436
5-(3-methyl-2,5-dioxopyrrolidin-1-yl)benzene-1,3-dicarboxylic acid
CID 61037053
3-[2,5-dioxo-3-[3-(2-oxopyrrolidin-1-yl)anilino]pyrrolidin-1-yl]benzoic acid
CID 47023260
4-[(1-methyl-2,5-dioxopyrrolidin-3-yl)amino]benzoic acid
CID 23009320

Frequently Asked Questions

What is the IUPAC name of 5-[3-(4-nitroanilino)-2,5-dioxopyrrolidin-1-yl]benzene-1,3-dicarboxylic acid?
The IUPAC name of 5-[3-(4-nitroanilino)-2,5-dioxopyrrolidin-1-yl]benzene-1,3-dicarboxylic acid (CID 43861033) is 5-[3-(4-nitroanilino)-2,5-dioxopyrrolidin-1-yl]benzene-1,3-dicarboxylic acid.
What is the SMILES notation for 5-[3-(4-nitroanilino)-2,5-dioxopyrrolidin-1-yl]benzene-1,3-dicarboxylic acid?
The canonical SMILES for 5-[3-(4-nitroanilino)-2,5-dioxopyrrolidin-1-yl]benzene-1,3-dicarboxylic acid is O=C(O)c1cc(C(=O)O)cc(N2C(=O)CC(Nc3ccc([N+](=O)[O-])cc3)C2=O)c1.
What is the InChIKey of 5-[3-(4-nitroanilino)-2,5-dioxopyrrolidin-1-yl]benzene-1,3-dicarboxylic acid?
The InChIKey is FFTJOOOXXLRGAK-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H13N3O8/c22-15-8-14(19-11-1-3-12(4-2-11)21(28)29)16(23)20(15)13-6-9(17(24)25)5-10(7-13)18(26)27/h1-7,14,19H,8H2,(H,24,25)(H,26,27).
What are the key properties of 5-[3-(4-nitroanilino)-2,5-dioxopyrrolidin-1-yl]benzene-1,3-dicarboxylic acid?
5-[3-(4-nitroanilino)-2,5-dioxopyrrolidin-1-yl]benzene-1,3-dicarboxylic acid has a molecular weight of 399.32 g/mol, XLogP of 1.74, 6 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[3-(4-nitroanilino)-2,5-dioxopyrrolidin-1-yl]benzene-1,3-dicarboxylic acid is sourced from PubChem (CID 43861033), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).