3-(1,3-dioxoisoindol-2-yl)-1-(2-methylphenyl)-4-oxoazetidine-2-carboxylic acid

C19H14N2O5 — CID 122176301

IUPAC3-(1,3-dioxoisoindol-2-yl)-1-(2-methylphenyl)-4-oxoazetidine-2-carboxylic acid
SMILESCc1ccccc1N1C(=O)C(N2C(=O)c3ccccc3C2=O)C1C(=O)O
InChIInChI=1S/C19H14N2O5/c1-10-6-2-5-9-13(10)20-15(19(25)26)14(18(20)24)21-16(22)11-7-3-4-8-12(11)17(21)23/h2-9,14-15H,1H3,(H,25,26)
InChIKeyXBNKXDOLFCNOQR-UHFFFAOYSA-N
MW350.33 g/mol
LogP1.46
Rot. Bonds3

About 3-(1,3-dioxoisoindol-2-yl)-1-(2-methylphenyl)-4-oxoazetidine-2-carboxylic acid

3-(1,3-dioxoisoindol-2-yl)-1-(2-methylphenyl)-4-oxoazetidine-2-carboxylic acid (PubChem CID 122176301) has the molecular formula C19H14N2O5 and a molecular weight of 350.33 g/mol. Its IUPAC name is 3-(1,3-dioxoisoindol-2-yl)-1-(2-methylphenyl)-4-oxoazetidine-2-carboxylic acid.

Molecular Properties

Compound Name3-(1,3-dioxoisoindol-2-yl)-1-(2-methylphenyl)-4-oxoazetidine-2-carboxylic acid
PubChem CID122176301
Molecular FormulaC19H14N2O5
Molecular Weight350.33 g/mol
Exact Mass350.09
IUPAC Name3-(1,3-dioxoisoindol-2-yl)-1-(2-methylphenyl)-4-oxoazetidine-2-carboxylic acid
SMILESCc1ccccc1N1C(=O)C(N2C(=O)c3ccccc3C2=O)C1C(=O)O
InChIInChI=1S/C19H14N2O5/c1-10-6-2-5-9-13(10)20-15(19(25)26)14(18(20)24)21-16(22)11-7-3-4-8-12(11)17(21)23/h2-9,14-15H,1H3,(H,25,26)
InChIKeyXBNKXDOLFCNOQR-UHFFFAOYSA-N
XLogP1.46
TPSA94.99 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500350.33
LogP ≤ 51.46
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

2-hydroxyisoindole-1,3-dione
CID 66775726
(5S)-6-(1,3-dioxoisoindol-2-yl)-3,3-dimethyl-4,7-dioxo-4λ4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid
CID 22788379
3-(2-methylphenyl)-2-oxo-3-azabicyclo[3.1.0]hexane-6-carboxylic acid
CID 115009778
2-(2,3-dimethylphenyl)-3-hydroxy-3H-isoindol-1-one
CID 141210941
6-(1,3-dioxoisoindol-2-yl)-5,9-dioxo-1,2,3,6,7,8-hexahydropyrazolo[1,2-a]diazepine-7-carboxylic acid
CID 57307983
azane;2-hydroxyisoindole-1,3-dione
CID 67653341
CID 66974961
CID 66974961
carbonic acid;1-methyl-2-(2-methylphenyl)benzene
CID 67741238
methyl (6S)-7-(1,3-dioxoisoindol-2-yl)-3-hydroxy-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate
CID 70503727
2-hydroxyisoindole-1,3-dione;propane
CID 143899638
3-benzylidene-2-(2-methylphenyl)isoindol-1-one
CID 3294235
2-[(2R,3R)-2-(5-bromothiophen-2-yl)-1-(4-methylphenyl)-4-oxoazetidin-3-yl]isoindole-1,3-dione
CID 92976701

Frequently Asked Questions

What is the IUPAC name of 3-(1,3-dioxoisoindol-2-yl)-1-(2-methylphenyl)-4-oxoazetidine-2-carboxylic acid?
The IUPAC name of 3-(1,3-dioxoisoindol-2-yl)-1-(2-methylphenyl)-4-oxoazetidine-2-carboxylic acid (CID 122176301) is 3-(1,3-dioxoisoindol-2-yl)-1-(2-methylphenyl)-4-oxoazetidine-2-carboxylic acid.
What is the SMILES notation for 3-(1,3-dioxoisoindol-2-yl)-1-(2-methylphenyl)-4-oxoazetidine-2-carboxylic acid?
The canonical SMILES for 3-(1,3-dioxoisoindol-2-yl)-1-(2-methylphenyl)-4-oxoazetidine-2-carboxylic acid is Cc1ccccc1N1C(=O)C(N2C(=O)c3ccccc3C2=O)C1C(=O)O.
What is the InChIKey of 3-(1,3-dioxoisoindol-2-yl)-1-(2-methylphenyl)-4-oxoazetidine-2-carboxylic acid?
The InChIKey is XBNKXDOLFCNOQR-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H14N2O5/c1-10-6-2-5-9-13(10)20-15(19(25)26)14(18(20)24)21-16(22)11-7-3-4-8-12(11)17(21)23/h2-9,14-15H,1H3,(H,25,26).
What are the key properties of 3-(1,3-dioxoisoindol-2-yl)-1-(2-methylphenyl)-4-oxoazetidine-2-carboxylic acid?
3-(1,3-dioxoisoindol-2-yl)-1-(2-methylphenyl)-4-oxoazetidine-2-carboxylic acid has a molecular weight of 350.33 g/mol, XLogP of 1.46, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(1,3-dioxoisoindol-2-yl)-1-(2-methylphenyl)-4-oxoazetidine-2-carboxylic acid is sourced from PubChem (CID 122176301), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).