Home > Compound List > Compound details
161886-19-7 molecular structure
click picture or here to close

2H-1,3-benzodioxole-4-carbonitrile

ChemBase ID: 291921
Molecular Formular: C8H5NO2
Molecular Mass: 147.1308
Monoisotopic Mass: 147.03202841
SMILES and InChIs

SMILES:
N#Cc1c2OCOc2ccc1
Canonical SMILES:
N#Cc1cccc2c1OCO2
InChI:
InChI=1S/C8H5NO2/c9-4-6-2-1-3-7-8(6)11-5-10-7/h1-3H,5H2
InChIKey:
ABUFACZBIOTVCH-UHFFFAOYSA-N

Cite this record

CBID:291921 http://www.chembase.cn/molecule-291921.html

Collapse All Expand All

NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
2H-1,3-benzodioxole-4-carbonitrile
IUPAC Traditional name
2H-1,3-benzodioxole-4-carbonitrile
Synonyms
Benzo[d][1,3]dioxole-4-carbonitrile
CAS Number
161886-19-7
PubChem SID
180677452
PubChem CID
12008882

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID Price
Bide Pharmatech
BD237187 Please log in.
Data Source Data ID
PubChem 12008882 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
H Acceptors H Donor
LogD (pH = 5.5) 1.4525754  LogD (pH = 7.4) 1.4525754 
Log P 1.4525754  Molar Refractivity 37.5465 cm3
Polarizability 14.640114 Å3 Polar Surface Area 42.25 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