2-chloro-5-(2,5-dioxopyrrolidin-1-yl)benzoic acid

C11H8ClNO4 — CID 792345

IUPAC2-chloro-5-(2,5-dioxopyrrolidin-1-yl)benzoic acid
SMILESO=C(O)c1cc(N2C(=O)CCC2=O)ccc1Cl
InChIInChI=1S/C11H8ClNO4/c12-8-2-1-6(5-7(8)11(16)17)13-9(14)3-4-10(13)15/h1-2,5H,3-4H2,(H,16,17)
InChIKeyVNFPUIQFBSACFO-UHFFFAOYSA-N
MW253.64 g/mol
LogP1.69
Rot. Bonds2

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

2-chloro-5-(2,5-dioxopyrrolidin-1-yl)benzoic acid (PubChem CID 792345) has the molecular formula C11H8ClNO4 and a molecular weight of 253.64 g/mol. Its IUPAC name is 2-chloro-5-(2,5-dioxopyrrolidin-1-yl)benzoic acid.

Molecular Properties

Compound Name2-chloro-5-(2,5-dioxopyrrolidin-1-yl)benzoic acid
PubChem CID792345
Molecular FormulaC11H8ClNO4
Molecular Weight253.64 g/mol
Exact Mass253.01
IUPAC Name2-chloro-5-(2,5-dioxopyrrolidin-1-yl)benzoic acid
SMILESO=C(O)c1cc(N2C(=O)CCC2=O)ccc1Cl
InChIInChI=1S/C11H8ClNO4/c12-8-2-1-6(5-7(8)11(16)17)13-9(14)3-4-10(13)15/h1-2,5H,3-4H2,(H,16,17)
InChIKeyVNFPUIQFBSACFO-UHFFFAOYSA-N
XLogP1.69
TPSA74.68 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500253.64
LogP ≤ 51.69
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

2-chloro-5-(2,6-dioxopiperidin-1-yl)benzoic acid
CID 50888852
2-bromo-4-(2,5-dioxopyrrolidin-1-yl)benzoic acid
CID 170349351
2-chloro-4-(2,5-dioxopyrrolidin-1-yl)benzoate
CID 6944276
5-[(3aS,7aR)-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]-2-chlorobenzoic acid
CID 92694866
benzyl 2-chloro-5-(2,5-dioxopyrrolidin-1-yl)benzoate
CID 50888142
2-chloro-5-(3,5-dioxo-4-azatricyclo[5.2.2.02,6]undec-8-en-4-yl)benzoic acid
CID 2871392
2-chloro-5-(1,3-dioxo-2-azaspiro[4.4]nonan-2-yl)benzoic acid
CID 60860870
2-(3-carboxypropyl)-5-(2,5-dioxopyrrolidin-1-yl)benzoic acid
CID 170585784
2-chloro-5-[(1S,2S,6S,7S)-3,5-dioxo-4-azatricyclo[5.2.1.02,6]decan-4-yl]benzoic acid
CID 98353746
2-chloro-5-[(1S,2R,6R,7R,8R,9R)-8,9-dibromo-3,5-dioxo-4-azatricyclo[5.2.1.02,6]decan-4-yl]benzoic acid
CID 100807249
4-(2,11-dioxo-azacycloundec-1-yl)-2-hydroxybenzoic acid
CID 150167902
2-chloro-5-piperazin-1-ylbenzoic acid
CID 83648477

Frequently Asked Questions

What is the IUPAC name of 2-chloro-5-(2,5-dioxopyrrolidin-1-yl)benzoic acid?
The IUPAC name of 2-chloro-5-(2,5-dioxopyrrolidin-1-yl)benzoic acid (CID 792345) is 2-chloro-5-(2,5-dioxopyrrolidin-1-yl)benzoic acid.
What is the SMILES notation for 2-chloro-5-(2,5-dioxopyrrolidin-1-yl)benzoic acid?
The canonical SMILES for 2-chloro-5-(2,5-dioxopyrrolidin-1-yl)benzoic acid is O=C(O)c1cc(N2C(=O)CCC2=O)ccc1Cl.
What is the InChIKey of 2-chloro-5-(2,5-dioxopyrrolidin-1-yl)benzoic acid?
The InChIKey is VNFPUIQFBSACFO-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H8ClNO4/c12-8-2-1-6(5-7(8)11(16)17)13-9(14)3-4-10(13)15/h1-2,5H,3-4H2,(H,16,17).
What are the key properties of 2-chloro-5-(2,5-dioxopyrrolidin-1-yl)benzoic acid?
2-chloro-5-(2,5-dioxopyrrolidin-1-yl)benzoic acid has a molecular weight of 253.64 g/mol, XLogP of 1.69, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-5-(2,5-dioxopyrrolidin-1-yl)benzoic acid is sourced from PubChem (CID 792345), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).