CAS 33492-33-0|2-(4-acetyl-5-methyl-2-oxo-2,3-dihydro-1H-pyrrol-3-yl)acetic acid|(4-acetyl-5-methyl-2-oxo-1,3-dihydropyrrol-3-yl)acetic acid|2-(4-Acetyl-5-methyl-2-oxo-2,3-dihydro-1H-pyrrol-3-yl)ace...

General Information

Structure

Molecular Formula

C₉H₁₁NO₄

Molecular Mass

197.18794

Exact Mass

197.06880784

Charge

InChI

InChI=1S/C9H11NO4/c1-4-8(5(2)11)6(3-7(12)13)9(14)10-4/h6H,3H2,1-2H3,(H,10,14)(H,12,13)

InChIKey

OQNGSPJQFGPEJW-UHFFFAOYSA-N

Canonic Smiles

OC(=O)CC1C(=O)NC(=C1C(=O)C)C

Isomeric Smiles

N1C(=C(C(C1=O)CC(=O)O)C(=O)C)C

Calculated Properties

JChem

Acid pKa

4.1581874

H Acceptors

H Donor

LogD (pH = 5.5)

-2.4216363

LogD (pH = 7.4)

-4.1251645

Log P

-1.0632983

Molar Refractivity

48.5613

Polarizability

18.258345

Polar Surface Area

83.47

Rotatable Bonds

Lipinski's Rule of Five

true

Data Source

Commercial Catalog

Academic Data

Data Source

Names and Identifiers

IUPAC name

2-(4-acetyl-5-methyl-2-oxo-2,3-dihydro-1H-pyrrol-3-yl)acetic acid

IUPAC Traditional name

(4-acetyl-5-methyl-2-oxo-1,3-dihydropyrrol-3-yl)acetic acid

Synonyms

2-(4-Acetyl-5-methyl-2-oxo-2,3-dihydro-1H-pyrrol-3-yl)acetic acid

Names and Identifiers

Registration numbers

PubChem SID

PubChem CID

MDL Number

CAS Number

Registration numbers

Properties

No Data Available

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Related Proteins

No Data Available

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Molecular Spectra

No Data Available

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Molecule Details

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References

PubChem Literature

No Data Available

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References

Bioactivity

PubChem BioAssay

Bioactivity

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General Information

Calculated Properties

• RDKit

• JChem

Data Source

• Commercial Catalog

• Academic Data

Names and Identifiers

• IUPAC name

• IUPAC Traditional name

• Synonyms

Registration numbers

• PubChem SID

• PubChem CID

• MDL Number

• CAS Number

• PubChem Literature

• From Data Sources

Bioactivity

• PubChem BioAssay

Molecule

ID:79352