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

C10H8N2O4 — CID 82392822

IUPAC4-(3,5-dioxopyrazolidin-4-yl)benzoic acid
SMILESO=C(O)c1ccc(C2C(=O)NNC2=O)cc1
InChIInChI=1S/C10H8N2O4/c13-8-7(9(14)12-11-8)5-1-3-6(4-2-5)10(15)16/h1-4,7H,(H,11,13)(H,12,14)(H,15,16)
InChIKeyQXCOXHKDWMFRNL-UHFFFAOYSA-N
MW220.18 g/mol
LogP-0.37
Rot. Bonds2

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

4-(3,5-dioxopyrazolidin-4-yl)benzoic acid (PubChem CID 82392822) has the molecular formula C10H8N2O4 and a molecular weight of 220.18 g/mol. Its IUPAC name is 4-(3,5-dioxopyrazolidin-4-yl)benzoic acid.

Molecular Properties

Compound Name4-(3,5-dioxopyrazolidin-4-yl)benzoic acid
PubChem CID82392822
Molecular FormulaC10H8N2O4
Molecular Weight220.18 g/mol
Exact Mass220.05
IUPAC Name4-(3,5-dioxopyrazolidin-4-yl)benzoic acid
SMILESO=C(O)c1ccc(C2C(=O)NNC2=O)cc1
InChIInChI=1S/C10H8N2O4/c13-8-7(9(14)12-11-8)5-1-3-6(4-2-5)10(15)16/h1-4,7H,(H,11,13)(H,12,14)(H,15,16)
InChIKeyQXCOXHKDWMFRNL-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

4-(3,4-ditert-butyl-2,5-dioxocyclopentyl)benzoic acid
CID 145312886
terephthalic acid
CID 160582437
chromium;terephthalic acid
CID 87187082
bismuthane;terephthalic acid
CID 173299583
terephthalic acid;dihydrofluoride
CID 70485309
4-[(1R,2R,6S,7S)-3,5-dioxo-4-tricyclo[5.2.1.02,6]dec-8-enyl]benzoic acid
CID 100935166
4-[(1S,2S)-2-aminocyclopropyl]benzoic acid
CID 124506637
4-(5-oxopyrrolidin-2-yl)benzoic acid
CID 126804612
oxophosphane;terephthalic acid
CID 175391404
ethene;terephthalic acid
CID 18755810
potassium;terephthalic acid;hydroxide
CID 157415014
silver;terephthalic acid;zinc
CID 88512761

Frequently Asked Questions

What is the IUPAC name of 4-(3,5-dioxopyrazolidin-4-yl)benzoic acid?
The IUPAC name of 4-(3,5-dioxopyrazolidin-4-yl)benzoic acid (CID 82392822) is 4-(3,5-dioxopyrazolidin-4-yl)benzoic acid.
What is the SMILES notation for 4-(3,5-dioxopyrazolidin-4-yl)benzoic acid?
The canonical SMILES for 4-(3,5-dioxopyrazolidin-4-yl)benzoic acid is O=C(O)c1ccc(C2C(=O)NNC2=O)cc1.
What is the InChIKey of 4-(3,5-dioxopyrazolidin-4-yl)benzoic acid?
The InChIKey is QXCOXHKDWMFRNL-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H8N2O4/c13-8-7(9(14)12-11-8)5-1-3-6(4-2-5)10(15)16/h1-4,7H,(H,11,13)(H,12,14)(H,15,16).
What are the key properties of 4-(3,5-dioxopyrazolidin-4-yl)benzoic acid?
4-(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 4-(3,5-dioxopyrazolidin-4-yl)benzoic acid is sourced from PubChem (CID 82392822), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).