3-(3-methylidene-5-oxopyrazolidin-1-yl)benzoic acid

C11H10N2O3 — CID 4741793

IUPAC3-(3-methylidene-5-oxopyrazolidin-1-yl)benzoic acid
SMILESC=C1CC(=O)N(c2cccc(C(=O)O)c2)N1
InChIInChI=1S/C11H10N2O3/c1-7-5-10(14)13(12-7)9-4-2-3-8(6-9)11(15)16/h2-4,6,12H,1,5H2,(H,15,16)
InChIKeyUCLUFBMCVZXZJG-UHFFFAOYSA-N
MW218.21 g/mol
LogP1.14
Rot. Bonds2

About 3-(3-methylidene-5-oxopyrazolidin-1-yl)benzoic acid

3-(3-methylidene-5-oxopyrazolidin-1-yl)benzoic acid (PubChem CID 4741793) has the molecular formula C11H10N2O3 and a molecular weight of 218.21 g/mol. Its IUPAC name is 3-(3-methylidene-5-oxopyrazolidin-1-yl)benzoic acid.

Molecular Properties

Compound Name3-(3-methylidene-5-oxopyrazolidin-1-yl)benzoic acid
PubChem CID4741793
Molecular FormulaC11H10N2O3
Molecular Weight218.21 g/mol
Exact Mass218.07
IUPAC Name3-(3-methylidene-5-oxopyrazolidin-1-yl)benzoic acid
SMILESC=C1CC(=O)N(c2cccc(C(=O)O)c2)N1
InChIInChI=1S/C11H10N2O3/c1-7-5-10(14)13(12-7)9-4-2-3-8(6-9)11(15)16/h2-4,6,12H,1,5H2,(H,15,16)
InChIKeyUCLUFBMCVZXZJG-UHFFFAOYSA-N
XLogP1.14
TPSA69.64 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500218.21
LogP ≤ 51.14
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

3-(3,3-dimethyl-5-oxopyrazolidin-1-yl)benzoic acid
CID 105494170
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3-(2-oxopiperidin-1-yl)benzoic acid
CID 24689039
3-(5-oxo-4,6-diazaspiro[2.4]heptan-6-yl)benzoic acid
CID 105490516
3-(2,4-dioxopyrimidin-1-yl)benzoic acid
CID 83487310
3-(2,4-dioxo-3-azabicyclo[3.1.0]hexan-3-yl)benzoic acid
CID 54918750
benzene-1,3-dicarboxylic acid;formaldehyde
CID 159467147
3-(2,5-dihydroxypyrrol-1-yl)benzoic acid
CID 91932579
3-(5,5-dimethyl-2-oxoimidazolidin-1-yl)benzoic acid
CID 105494157
3-(7,9-dioxo-8-azaspiro[4.5]decan-8-yl)benzoic acid
CID 61069830
3-[(3R)-3-methyl-2,5-dioxopyrrolidin-1-yl]benzoic acid
CID 7026148
3-(1,3-dihydroisoindol-2-yl)benzoic acid
CID 937745

Frequently Asked Questions

What is the IUPAC name of 3-(3-methylidene-5-oxopyrazolidin-1-yl)benzoic acid?
The IUPAC name of 3-(3-methylidene-5-oxopyrazolidin-1-yl)benzoic acid (CID 4741793) is 3-(3-methylidene-5-oxopyrazolidin-1-yl)benzoic acid.
What is the SMILES notation for 3-(3-methylidene-5-oxopyrazolidin-1-yl)benzoic acid?
The canonical SMILES for 3-(3-methylidene-5-oxopyrazolidin-1-yl)benzoic acid is C=C1CC(=O)N(c2cccc(C(=O)O)c2)N1.
What is the InChIKey of 3-(3-methylidene-5-oxopyrazolidin-1-yl)benzoic acid?
The InChIKey is UCLUFBMCVZXZJG-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H10N2O3/c1-7-5-10(14)13(12-7)9-4-2-3-8(6-9)11(15)16/h2-4,6,12H,1,5H2,(H,15,16).
What are the key properties of 3-(3-methylidene-5-oxopyrazolidin-1-yl)benzoic acid?
3-(3-methylidene-5-oxopyrazolidin-1-yl)benzoic acid has a molecular weight of 218.21 g/mol, XLogP of 1.14, 2 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3-methylidene-5-oxopyrazolidin-1-yl)benzoic acid is sourced from PubChem (CID 4741793), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).