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124499-35-0 molecular structure
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2-{1,4-dioxaspiro[4.5]decan-8-ylidene}acetonitrile

ChemBase ID: 797739
Molecular Formular: C10H13NO2
Molecular Mass: 179.21572
Monoisotopic Mass: 179.09462866
SMILES and InChIs

SMILES:
C(=C1CCC2(OCCO2)CC1)C#N
Canonical SMILES:
N#CC=C1CCC2(CC1)OCCO2
InChI:
InChI=1S/C10H13NO2/c11-6-3-9-1-4-10(5-2-9)12-7-8-13-10/h3H,1-2,4-5,7-8H2
InChIKey:
IGDLFUWXBQNWJP-UHFFFAOYSA-N

Cite this record

CBID:797739 http://www.chembase.cn/molecule-797739.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
2-{1,4-dioxaspiro[4.5]decan-8-ylidene}acetonitrile
IUPAC Traditional name
2-{1,4-dioxaspiro[4.5]decan-8-ylidene}acetonitrile
Synonyms
(1,4-Dioxa-spiro[4.5]dec-8-ylidene)-acetonitrile
CAS Number
124499-35-0

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
A&J Pharmtech AJA-O9688 external link Add to cart
Data Source Data ID Price
A&J Pharmtech
AJA-O9688 external link Add to cart Please log in.
Data Source Data ID

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
H Acceptors H Donor
LogD (pH = 5.5) 1.3384618  LogD (pH = 7.4) 1.3384618 
Log P 1.3384618  Molar Refractivity 49.118 cm3
Polarizability 18.69135 Å3 Polar Surface Area 42.25 Å2
Rotatable Bonds Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Product Information Bioassay(PubChem)
Purity
97% expand Show data source

DETAILS

DETAILS

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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