Home > Compound List > Compound details
82827-08-5 molecular structure
click picture or here to close

5-nitro-1,2-dihydroisoquinolin-1-one

ChemBase ID: 815983
Molecular Formular: C9H6N2O3
Molecular Mass: 190.15554
Monoisotopic Mass: 190.03784206
SMILES and InChIs

SMILES:
c1cc2c(c(c1)[N+](=O)[O-])cc[nH]c2=O
Canonical SMILES:
[O-][N+](=O)c1cccc2c1cc[nH]c2=O
InChI:
InChI=1S/C9H6N2O3/c12-9-7-2-1-3-8(11(13)14)6(7)4-5-10-9/h1-5H,(H,10,12)
InChIKey:
GMDPUTAUKHHDCI-UHFFFAOYSA-N

Cite this record

CBID:815983 http://www.chembase.cn/molecule-815983.html

Collapse All Expand All

NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
5-nitro-1,2-dihydroisoquinolin-1-one
IUPAC Traditional name
5-nitro-2H-isoquinolin-1-one
Synonyms
5-NITRO-2H-ISOQUINOLIN-1-ONE
CAS Number
82827-08-5

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
A&J Pharmtech AJA-O39451 external link Add to cart
Data Source Data ID Price
A&J Pharmtech
AJA-O39451 external link Add to cart Please log in.
Data Source Data ID

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 12.522977  H Acceptors
H Donor LogD (pH = 5.5) 1.2642139 
LogD (pH = 7.4) 1.264211  Log P 1.2642139 
Molar Refractivity 49.7563 cm3 Polarizability 17.874231 Å3
Polar Surface Area 72.24 Å2 Rotatable Bonds
Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Product Information Bioassay(PubChem)
Purity
98% 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