Home > Compound List > Compound details
MFCD09702221 molecular structure
click picture or here to close

3-amino-1-oxo-1H,5H,10H,10aH-pyrrolo[1,2-b]isoquinoline-2-carbonitrile

ChemBase ID: 280207
Molecular Formular: C13H11N3O
Molecular Mass: 225.24594
Monoisotopic Mass: 225.09021199
SMILES and InChIs

SMILES:
N12C(=C(C(=O)C1Cc1c(C2)cccc1)C#N)N
Canonical SMILES:
N#CC1=C(N)N2C(C1=O)Cc1c(C2)cccc1
InChI:
InChI=1S/C13H11N3O/c14-6-10-12(17)11-5-8-3-1-2-4-9(8)7-16(11)13(10)15/h1-4,11H,5,7,15H2
InChIKey:
SLLPTVZZEXRNMS-UHFFFAOYSA-N

Cite this record

CBID:280207 http://www.chembase.cn/molecule-280207.html

Collapse All Expand All

NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
3-amino-1-oxo-1H,5H,10H,10aH-pyrrolo[1,2-b]isoquinoline-2-carbonitrile
IUPAC Traditional name
3-amino-1-oxo-5H,10H,10aH-pyrrolo[1,2-b]isoquinoline-2-carbonitrile
Synonyms
3-amino-1-oxo-1,5,10,10a-tetrahydropyrrolo[1,2-b]isoquinoline-2-carbonitrile
MDL Number
MFCD09702221
PubChem SID
180665738
PubChem CID
16228859

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID Price
Enamine
EN300-87297 external link Add to cart Please log in.
Data Source Data ID
PubChem 16228859 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 4.429423  H Acceptors
H Donor LogD (pH = 5.5) 0.47807676 
LogD (pH = 7.4) -1.1655931  Log P 1.5810139 
Molar Refractivity 73.645 cm3 Polarizability 23.703835 Å3
Polar Surface Area 70.12 Å2 Rotatable Bonds
Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Physical Property Product Information Bioassay(PubChem)
Melting Point
307 - 309°C expand Show data source
Hydrophobicity(logP)
0.828 expand Show data source
Purity
95% expand Show data source

DETAILS

DETAILS

REFERENCES

REFERENCES

From Suppliers Google Scholar IconGoogle Scholar PubMed iconPubMed Google Books IconGoogle Books
    No data available
  • Searching...Please wait...

PATENTS

PATENTS

PubChem iconPubChem Patent Google Patent Search IconGoogle Patent

INTERNET

INTERNET

Baidu iconBaidu google iconGoogle