5-(2,5-dioxopyrrol-1-yl)benzene-1,2,3-tricarboxylic acid

C13H7NO8 — CID 141453329

IUPAC5-(2,5-dioxopyrrol-1-yl)benzene-1,2,3-tricarboxylic acid
SMILESO=C(O)c1cc(N2C(=O)C=CC2=O)cc(C(=O)O)c1C(=O)O
InChIInChI=1S/C13H7NO8/c15-8-1-2-9(16)14(8)5-3-6(11(17)18)10(13(21)22)7(4-5)12(19)20/h1-4H,(H,17,18)(H,19,20)(H,21,22)
InChIKeyZHIZGIKGTSHANA-UHFFFAOYSA-N
MW305.20 g/mol
LogP0.21
Rot. Bonds4

About 5-(2,5-dioxopyrrol-1-yl)benzene-1,2,3-tricarboxylic acid

5-(2,5-dioxopyrrol-1-yl)benzene-1,2,3-tricarboxylic acid (PubChem CID 141453329) has the molecular formula C13H7NO8 and a molecular weight of 305.20 g/mol. Its IUPAC name is 5-(2,5-dioxopyrrol-1-yl)benzene-1,2,3-tricarboxylic acid.

Molecular Properties

Compound Name5-(2,5-dioxopyrrol-1-yl)benzene-1,2,3-tricarboxylic acid
PubChem CID141453329
Molecular FormulaC13H7NO8
Molecular Weight305.20 g/mol
Exact Mass305.02
IUPAC Name5-(2,5-dioxopyrrol-1-yl)benzene-1,2,3-tricarboxylic acid
SMILESO=C(O)c1cc(N2C(=O)C=CC2=O)cc(C(=O)O)c1C(=O)O
InChIInChI=1S/C13H7NO8/c15-8-1-2-9(16)14(8)5-3-6(11(17)18)10(13(21)22)7(4-5)12(19)20/h1-4H,(H,17,18)(H,19,20)(H,21,22)
InChIKeyZHIZGIKGTSHANA-UHFFFAOYSA-N
XLogP0.21
TPSA149.28 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500305.20
LogP ≤ 50.21
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'phthalimide', 'substructure': 'N/A'}

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Related Compounds

3-(2,5-dioxopyrrol-1-yl)-5-fluorobenzoic acid
CID 151314115
3-(2,5-dioxopyrrol-1-yl)-5-(2-methylidene-5-oxopyrrol-1-yl)benzoic acid
CID 89001779
4-chloro-2-(2,5-dioxopyrrol-1-yl)benzoic acid
CID 16793118
bis[2,6-dichloro-4-(2,5-dioxopyrrol-1-yl)phenyl] oxalate
CID 163236973
benzene-1,2,3,4-tetracarboxylic acid;benzene-1,2,3,5-tetracarboxylic acid
CID 162258844
5-(2,5-dioxopyrrol-1-yl)-1-methylpyrazole-4-carboxylic acid
CID 24700543
4-(2,5-dioxopyrrol-1-yl)benzoic acid;pyrrole-2,5-dione
CID 70630960
acetyl-[3-carbamoyl-5-(2,5-dioxopyrrol-1-yl)-2-hydroxyphenyl]-dimethylazanium
CID 170738871
2-bromo-4-(2,5-dioxopyrrol-1-yl)benzoate
CID 167333297
1-(4-amino-3,5-dichlorophenyl)pyrrole-2,5-dione
CID 914425
5,6-dihydroxybenzene-1,2,4-tricarboxylic acid
CID 139947504
3-acetylbenzene-1,2,4,5-tetracarboxylic acid
CID 139743512

Frequently Asked Questions

What is the IUPAC name of 5-(2,5-dioxopyrrol-1-yl)benzene-1,2,3-tricarboxylic acid?
The IUPAC name of 5-(2,5-dioxopyrrol-1-yl)benzene-1,2,3-tricarboxylic acid (CID 141453329) is 5-(2,5-dioxopyrrol-1-yl)benzene-1,2,3-tricarboxylic acid.
What is the SMILES notation for 5-(2,5-dioxopyrrol-1-yl)benzene-1,2,3-tricarboxylic acid?
The canonical SMILES for 5-(2,5-dioxopyrrol-1-yl)benzene-1,2,3-tricarboxylic acid is O=C(O)c1cc(N2C(=O)C=CC2=O)cc(C(=O)O)c1C(=O)O.
What is the InChIKey of 5-(2,5-dioxopyrrol-1-yl)benzene-1,2,3-tricarboxylic acid?
The InChIKey is ZHIZGIKGTSHANA-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H7NO8/c15-8-1-2-9(16)14(8)5-3-6(11(17)18)10(13(21)22)7(4-5)12(19)20/h1-4H,(H,17,18)(H,19,20)(H,21,22).
What are the key properties of 5-(2,5-dioxopyrrol-1-yl)benzene-1,2,3-tricarboxylic acid?
5-(2,5-dioxopyrrol-1-yl)benzene-1,2,3-tricarboxylic acid has a molecular weight of 305.20 g/mol, XLogP of 0.21, 4 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(2,5-dioxopyrrol-1-yl)benzene-1,2,3-tricarboxylic acid is sourced from PubChem (CID 141453329), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).