Home > Compound List > Compound details
63125-40-6 molecular structure
click picture or here to close

1-oxo-1,2-dihydroisoquinoline-4-carbaldehyde

ChemBase ID: 287971
Molecular Formular: C10H7NO2
Molecular Mass: 173.16808
Monoisotopic Mass: 173.04767847
SMILES and InChIs

SMILES:
O=Cc1c[nH]c(=O)c2c1cccc2
Canonical SMILES:
O=Cc1c[nH]c(=O)c2c1cccc2
InChI:
InChI=1S/C10H7NO2/c12-6-7-5-11-10(13)9-4-2-1-3-8(7)9/h1-6H,(H,11,13)
InChIKey:
NQYUPIHTJCUWKA-UHFFFAOYSA-N

Cite this record

CBID:287971 http://www.chembase.cn/molecule-287971.html

Collapse All Expand All

NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
1-oxo-1,2-dihydroisoquinoline-4-carbaldehyde
IUPAC Traditional name
1-oxo-2H-isoquinoline-4-carbaldehyde
Synonyms
1-Oxo-1,2-dihydroisoquinoline-4-carbaldehyde
CAS Number
63125-40-6
MDL Number
MFCD12755784
PubChem SID
180673502
PubChem CID
17963224

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID Price
Bide Pharmatech
BD163800 Please log in.
Data Source Data ID
PubChem 17963224 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 11.810874  H Acceptors
H Donor LogD (pH = 5.5) 0.6567005 
LogD (pH = 7.4) 0.6566857  Log P 0.6567007 
Molar Refractivity 48.5096 cm3 Polarizability 17.857779 Å3
Polar Surface Area 46.17 Å2 Rotatable Bonds
Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Product Information Bioassay(PubChem)
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