2,3-dimethyl 4-hydroxy-5-oxo-2,5-dihydro-1H-pyrrole-2,3-dicarboxylate|Dimethyl 4-hydroxy-5-oxo-2,5-dihydro-1H-pyrrole-2,3-dicarboxylate|2,3-dimethyl 4-hydroxy-5-oxo-1,2-dihydropyrrole-2,3-dicarboxyl...

General Information

Structure

Molecular Formula

C₈H₉NO₆

Molecular Mass

215.16016

Exact Mass

215.04298701

Charge

InChI

InChI=1S/C8H9NO6/c1-14-7(12)3-4(8(13)15-2)9-6(11)5(3)10/h4,10H,1-2H3,(H,9,11)

InChIKey

FMPGHFCUGMZZIF-UHFFFAOYSA-N

Canonic Smiles

COC(=O)C1NC(=O)C(=C1C(=O)OC)O

Isomeric Smiles

C1(=C(C(=O)NC1C(=O)OC)O)C(=O)OC

Calculated Properties

JChem

Acid pKa

5.892566

H Acceptors

H Donor

LogD (pH = 5.5)

-1.4420403

LogD (pH = 7.4)

-2.811269

Log P

-1.2944211

Molar Refractivity

46.5319

Polarizability

18.154362

Polar Surface Area

101.93

Rotatable Bonds

Lipinski's Rule of Five

true

Data Source

Commercial Catalog

Academic Data

Data Source

Names and Identifiers

IUPAC name

2,3-dimethyl 4-hydroxy-5-oxo-2,5-dihydro-1H-pyrrole-2,3-dicarboxylate

Synonyms

Dimethyl 4-hydroxy-5-oxo-2,5-dihydro-1H-pyrrole-2,3-dicarboxylate

IUPAC Traditional name

2,3-dimethyl 4-hydroxy-5-oxo-1,2-dihydropyrrole-2,3-dicarboxylate

Names and Identifiers

Registration numbers

PubChem CID

54734632

PubChem SID

162104301

Registration numbers

Properties

Safety Information

MSDS Link

Download link

Storage Warning

IRRITANT

Properties

Related Proteins

No Data Available

Click here to submit data

Molecular Spectra

No Data Available

Click here to submit data

Molecule Details

暂无数据

点击上传数据

References

PubChem Literature

No Data Available

Click here to submit data

References

Bioactivity

PubChem BioAssay

Bioactivity

Navigation

General Information

Calculated Properties

• RDKit

• JChem

Data Source

• Commercial Catalog

• Academic Data

Names and Identifiers

• IUPAC name

• Synonyms

• IUPAC Traditional name

Registration numbers

• PubChem CID

• PubChem SID

• Safety Information

• PubChem Literature

• From Data Sources

Bioactivity

• PubChem BioAssay

Molecule

ID:72277