2-(3-methyl-5-oxopyrazolidin-4-yl)benzoic acid

C11H12N2O3 — CID 57173431

IUPAC2-(3-methyl-5-oxopyrazolidin-4-yl)benzoic acid
SMILESCC1NNC(=O)C1c1ccccc1C(=O)O
InChIInChI=1S/C11H12N2O3/c1-6-9(10(14)13-12-6)7-4-2-3-5-8(7)11(15)16/h2-6,9,12H,1H3,(H,13,14)(H,15,16)
InChIKeyAKQUFYVHLMFRCS-UHFFFAOYSA-N
MW220.23 g/mol
LogP0.49
Rot. Bonds2

About 2-(3-methyl-5-oxopyrazolidin-4-yl)benzoic acid

2-(3-methyl-5-oxopyrazolidin-4-yl)benzoic acid (PubChem CID 57173431) has the molecular formula C11H12N2O3 and a molecular weight of 220.23 g/mol. Its IUPAC name is 2-(3-methyl-5-oxopyrazolidin-4-yl)benzoic acid.

Molecular Properties

Compound Name2-(3-methyl-5-oxopyrazolidin-4-yl)benzoic acid
PubChem CID57173431
Molecular FormulaC11H12N2O3
Molecular Weight220.23 g/mol
Exact Mass220.08
IUPAC Name2-(3-methyl-5-oxopyrazolidin-4-yl)benzoic acid
SMILESCC1NNC(=O)C1c1ccccc1C(=O)O
InChIInChI=1S/C11H12N2O3/c1-6-9(10(14)13-12-6)7-4-2-3-5-8(7)11(15)16/h2-6,9,12H,1H3,(H,13,14)(H,15,16)
InChIKeyAKQUFYVHLMFRCS-UHFFFAOYSA-N
XLogP0.49
TPSA78.43 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500220.23
LogP ≤ 50.49
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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Related Compounds

2-(3,5-dioxopyrazolidin-4-yl)benzoic acid
CID 82045448
bis(3-methyl-5-oxopyrazolidine-4-carbonyl) benzene-1,2-dicarboxylate
CID 101338955
2-(3,5-dioxopyrrolidin-2-yl)benzoic acid
CID 105473470
acetic acid;(1R,2S,9S,10R)-17,19-diazapentacyclo[8.6.2.22,9.03,8.011,16]icosa-3,5,7,11,13,15-hexaene-18,20-dione
CID 139195740
2-(1-methyl-2-oxoimidazolidin-4-yl)benzoic acid
CID 105475250
2-(9H-fluoren-9-yl)benzoic acid
CID 12794496
(5R,11bR,13S)-5,13-dimethyl-7-oxo-5,11b,12,13-tetrahydroisoindolo[2,1-b][2]benzazepine-8-carboxylic acid
CID 7083229
2-(3-hydroxy-6-oxopiperidin-2-yl)benzoic acid
CID 105495827
hydron;phthalic acid
CID 67386665
CID 66717184
CID 66717184
phthalic acid;hydrobromide
CID 71236392
2-(dioxolan-4-yl)benzoic acid
CID 87618299

Frequently Asked Questions

What is the IUPAC name of 2-(3-methyl-5-oxopyrazolidin-4-yl)benzoic acid?
The IUPAC name of 2-(3-methyl-5-oxopyrazolidin-4-yl)benzoic acid (CID 57173431) is 2-(3-methyl-5-oxopyrazolidin-4-yl)benzoic acid.
What is the SMILES notation for 2-(3-methyl-5-oxopyrazolidin-4-yl)benzoic acid?
The canonical SMILES for 2-(3-methyl-5-oxopyrazolidin-4-yl)benzoic acid is CC1NNC(=O)C1c1ccccc1C(=O)O.
What is the InChIKey of 2-(3-methyl-5-oxopyrazolidin-4-yl)benzoic acid?
The InChIKey is AKQUFYVHLMFRCS-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H12N2O3/c1-6-9(10(14)13-12-6)7-4-2-3-5-8(7)11(15)16/h2-6,9,12H,1H3,(H,13,14)(H,15,16).
What are the key properties of 2-(3-methyl-5-oxopyrazolidin-4-yl)benzoic acid?
2-(3-methyl-5-oxopyrazolidin-4-yl)benzoic acid has a molecular weight of 220.23 g/mol, XLogP of 0.49, 2 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3-methyl-5-oxopyrazolidin-4-yl)benzoic acid is sourced from PubChem (CID 57173431), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).