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96220-14-3 molecular structure
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3-(2H-1,3-benzodioxol-5-yl)-3-oxopropanenitrile

ChemBase ID: 44139
Molecular Formular: C10H7NO3
Molecular Mass: 189.16748
Monoisotopic Mass: 189.04259309
SMILES and InChIs

SMILES:
c1c(ccc2c1OCO2)C(=O)CC#N
Canonical SMILES:
N#CCC(=O)c1ccc2c(c1)OCO2
InChI:
InChI=1S/C10H7NO3/c11-4-3-8(12)7-1-2-9-10(5-7)14-6-13-9/h1-2,5H,3,6H2
InChIKey:
WSZFLWZOMWQGPD-UHFFFAOYSA-N

Cite this record

CBID:44139 http://www.chembase.cn/molecule-44139.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
3-(2H-1,3-benzodioxol-5-yl)-3-oxopropanenitrile
IUPAC Traditional name
3-(2H-1,3-benzodioxol-5-yl)-3-oxopropanenitrile
Synonyms
3-(1,3-Benzodioxol-5-yl)-3-oxopropanenitrile
5-(Cyanoacetyl)-1,3-benzodioxole
3-(2H-1,3-benzodioxol-5-yl)-3-oxopropanenitrile
CAS Number
96220-14-3
MDL Number
MFCD08558157
PubChem SID
162048902
PubChem CID
19616538

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 8.756072  H Acceptors
H Donor LogD (pH = 5.5) 1.1040636 
LogD (pH = 7.4) 1.0856019  Log P 1.1043041 
Molar Refractivity 47.5511 cm3 Polarizability 18.257719 Å3
Polar Surface Area 59.32 Å2 Rotatable Bonds
Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Physical Property Safety Information Product Information Bioassay(PubChem)
Melting Point
133 - 135 °C expand Show data source
133-135°C expand Show data source
134 - 136°C expand Show data source
Hydrophobicity(logP)
0.524 expand Show data source
Storage Warning
IRRITANT expand Show data source
Irritant expand Show data source
MSDS Link
Download expand Show data source
TSCA Listed
false expand Show data source
Purity
>95% expand Show data source
95% expand Show data source

DETAILS

DETAILS

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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