2-(3,5-dioxopyrazolidin-4-yl)benzoic acid

C10H8N2O4 — CID 82045448

IUPAC2-(3,5-dioxopyrazolidin-4-yl)benzoic acid
SMILESO=C(O)c1ccccc1C1C(=O)NNC1=O
InChIInChI=1S/C10H8N2O4/c13-8-7(9(14)12-11-8)5-3-1-2-4-6(5)10(15)16/h1-4,7H,(H,11,13)(H,12,14)(H,15,16)
InChIKeyXQENEEMJPLCCEH-UHFFFAOYSA-N
MW220.18 g/mol
LogP-0.37
Rot. Bonds2

About 2-(3,5-dioxopyrazolidin-4-yl)benzoic acid

2-(3,5-dioxopyrazolidin-4-yl)benzoic acid (PubChem CID 82045448) has the molecular formula C10H8N2O4 and a molecular weight of 220.18 g/mol. Its IUPAC name is 2-(3,5-dioxopyrazolidin-4-yl)benzoic acid.

Molecular Properties

Compound Name2-(3,5-dioxopyrazolidin-4-yl)benzoic acid
PubChem CID82045448
Molecular FormulaC10H8N2O4
Molecular Weight220.18 g/mol
Exact Mass220.05
IUPAC Name2-(3,5-dioxopyrazolidin-4-yl)benzoic acid
SMILESO=C(O)c1ccccc1C1C(=O)NNC1=O
InChIInChI=1S/C10H8N2O4/c13-8-7(9(14)12-11-8)5-3-1-2-4-6(5)10(15)16/h1-4,7H,(H,11,13)(H,12,14)(H,15,16)
InChIKeyXQENEEMJPLCCEH-UHFFFAOYSA-N
XLogP-0.37
TPSA95.50 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500220.18
LogP ≤ 5-0.37
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'keto_keto_beta_B(12)', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Related Compounds

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CID 12794496
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CID 105473470
2-(3-hydroxy-6-oxopiperidin-2-yl)benzoic acid
CID 105495827
CID 66717184
CID 66717184
hydron;phthalic acid
CID 67386665
phthalic acid;hydrobromide
CID 71236392
2-[(4R,5R)-5-(2-carboxyphenyl)dithian-4-yl]benzoic acid
CID 172826121
2-(dioxolan-4-yl)benzoic acid
CID 87618299
2-(2-fluorocyclopropyl)benzoic acid
CID 115015568
2-(1-methyl-2-oxoimidazolidin-4-yl)benzoic acid
CID 105475250
2-(2-bicyclo[2.2.1]hept-5-enyl)benzoic acid
CID 23025177

Frequently Asked Questions

What is the IUPAC name of 2-(3,5-dioxopyrazolidin-4-yl)benzoic acid?
The IUPAC name of 2-(3,5-dioxopyrazolidin-4-yl)benzoic acid (CID 82045448) is 2-(3,5-dioxopyrazolidin-4-yl)benzoic acid.
What is the SMILES notation for 2-(3,5-dioxopyrazolidin-4-yl)benzoic acid?
The canonical SMILES for 2-(3,5-dioxopyrazolidin-4-yl)benzoic acid is O=C(O)c1ccccc1C1C(=O)NNC1=O.
What is the InChIKey of 2-(3,5-dioxopyrazolidin-4-yl)benzoic acid?
The InChIKey is XQENEEMJPLCCEH-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H8N2O4/c13-8-7(9(14)12-11-8)5-3-1-2-4-6(5)10(15)16/h1-4,7H,(H,11,13)(H,12,14)(H,15,16).
What are the key properties of 2-(3,5-dioxopyrazolidin-4-yl)benzoic acid?
2-(3,5-dioxopyrazolidin-4-yl)benzoic acid has a molecular weight of 220.18 g/mol, XLogP of -0.37, 2 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3,5-dioxopyrazolidin-4-yl)benzoic acid is sourced from PubChem (CID 82045448), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).