CAS 178268-91-2|6-methyl-1H,5H-pyrrolo[3,2-c]pyridin-4-one|1,5-Dihydro-6-methyl-4H-pyrrolo[3,2-c]pyridin-4-one|6-methyl-1H,4H,5H-pyrrolo[3,2-c]pyridin-4-one

General Information

Structure

Molecular Formula

C₈H₈N₂O

Molecular Mass

148.16192

Exact Mass

148.06366289

Charge

InChI

InChI=1S/C8H8N2O/c1-5-4-7-6(2-3-9-7)8(11)10-5/h2-4,9H,1H3,(H,10,11)

InChIKey

AOOJOHWTXRDJJT-UHFFFAOYSA-N

Canonic Smiles

Cc1[nH]c(=O)c2c(c1)[nH]cc2

Isomeric Smiles

[nH]1c2c(c(=O)[nH]c(c2)C)cc1

Calculated Properties

JChem

Acid pKa

11.683021

H Acceptors

H Donor

LogD (pH = 5.5)

0.5261874

LogD (pH = 7.4)

0.5261664

Log P

0.52618766

Molar Refractivity

43.8912

Polarizability

15.502205

Polar Surface Area

44.89

Rotatable Bonds

Lipinski's Rule of Five

true

Data Source

Commercial Catalog

Academic Data

Data Source

Names and Identifiers

IUPAC Traditional name

6-methyl-1H,5H-pyrrolo[3,2-c]pyridin-4-one

Synonyms

1,5-Dihydro-6-methyl-4H-pyrrolo[3,2-c]pyridin-4-one

IUPAC name

6-methyl-1H,4H,5H-pyrrolo[3,2-c]pyridin-4-one

Names and Identifiers

Registration numbers

MDL Number

CAS Number

PubChem CID

PubChem SID

Registration numbers

Properties

Safety Information

Storage Warning

Harmful/Irritant

Properties

Related Proteins

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Molecular Spectra

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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 Traditional name

• Synonyms

• IUPAC name

Registration numbers

• MDL Number

• CAS Number

• PubChem CID

• PubChem SID

• Safety Information

• PubChem Literature

• From Data Sources

Bioactivity

• PubChem BioAssay

Molecule

ID:77788