4-chloro-2-(2,5-dioxopyrrol-1-yl)benzoic acid

C11H6ClNO4 — CID 16793118

IUPAC4-chloro-2-(2,5-dioxopyrrol-1-yl)benzoic acid
SMILESO=C(O)c1ccc(Cl)cc1N1C(=O)C=CC1=O
InChIInChI=1S/C11H6ClNO4/c12-6-1-2-7(11(16)17)8(5-6)13-9(14)3-4-10(13)15/h1-5H,(H,16,17)
InChIKeyLUWLIPQXBJANGI-UHFFFAOYSA-N
MW251.62 g/mol
LogP1.47
Rot. Bonds2

About 4-chloro-2-(2,5-dioxopyrrol-1-yl)benzoic acid

4-chloro-2-(2,5-dioxopyrrol-1-yl)benzoic acid (PubChem CID 16793118) has the molecular formula C11H6ClNO4 and a molecular weight of 251.62 g/mol. Its IUPAC name is 4-chloro-2-(2,5-dioxopyrrol-1-yl)benzoic acid.

Molecular Properties

Compound Name4-chloro-2-(2,5-dioxopyrrol-1-yl)benzoic acid
PubChem CID16793118
Molecular FormulaC11H6ClNO4
Molecular Weight251.62 g/mol
Exact Mass251.00
IUPAC Name4-chloro-2-(2,5-dioxopyrrol-1-yl)benzoic acid
SMILESO=C(O)c1ccc(Cl)cc1N1C(=O)C=CC1=O
InChIInChI=1S/C11H6ClNO4/c12-6-1-2-7(11(16)17)8(5-6)13-9(14)3-4-10(13)15/h1-5H,(H,16,17)
InChIKeyLUWLIPQXBJANGI-UHFFFAOYSA-N
XLogP1.47
TPSA74.68 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500251.62
LogP ≤ 51.47
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-chloro-2-(2,5-dioxopyrrol-1-yl)benzoic acid?
The IUPAC name of 4-chloro-2-(2,5-dioxopyrrol-1-yl)benzoic acid (CID 16793118) is 4-chloro-2-(2,5-dioxopyrrol-1-yl)benzoic acid.
What is the SMILES notation for 4-chloro-2-(2,5-dioxopyrrol-1-yl)benzoic acid?
The canonical SMILES for 4-chloro-2-(2,5-dioxopyrrol-1-yl)benzoic acid is O=C(O)c1ccc(Cl)cc1N1C(=O)C=CC1=O.
What is the InChIKey of 4-chloro-2-(2,5-dioxopyrrol-1-yl)benzoic acid?
The InChIKey is LUWLIPQXBJANGI-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H6ClNO4/c12-6-1-2-7(11(16)17)8(5-6)13-9(14)3-4-10(13)15/h1-5H,(H,16,17).
What are the key properties of 4-chloro-2-(2,5-dioxopyrrol-1-yl)benzoic acid?
4-chloro-2-(2,5-dioxopyrrol-1-yl)benzoic acid has a molecular weight of 251.62 g/mol, XLogP of 1.47, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-chloro-2-(2,5-dioxopyrrol-1-yl)benzoic acid is sourced from PubChem (CID 16793118), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).