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35961-50-3 molecular structure
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2-(morpholin-4-ylmethyl)prop-2-enenitrile

ChemBase ID: 81007
Molecular Formular: C8H12N2O
Molecular Mass: 152.19368
Monoisotopic Mass: 152.09496301
SMILES and InChIs

SMILES:
N#CC(=C)CN1CCOCC1
Canonical SMILES:
N#CC(=C)CN1CCOCC1
InChI:
InChI=1S/C8H12N2O/c1-8(6-9)7-10-2-4-11-5-3-10/h1-5,7H2
InChIKey:
KTJFPJBVQJTSJW-UHFFFAOYSA-N

Cite this record

CBID:81007 http://www.chembase.cn/molecule-81007.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
2-(morpholin-4-ylmethyl)prop-2-enenitrile
IUPAC Traditional name
2-(morpholin-4-ylmethyl)prop-2-enenitrile
Synonyms
2-(morpholinomethyl)acrylonitrile
CAS Number
35961-50-3
MDL Number
MFCD00052024
PubChem SID
162068126
PubChem CID
2776847

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID Price
Apollo Scientific
OR23645 external link Add to cart Please log in.
Data Source Data ID
PubChem 2776847 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
H Acceptors H Donor
LogD (pH = 5.5) 0.31997645  LogD (pH = 7.4) 0.36202493 
Log P 0.36258823  Molar Refractivity 43.2038 cm3
Polarizability 16.556435 Å3 Polar Surface Area 36.26 Å2
Rotatable Bonds Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Bioassay(PubChem)

DETAILS

DETAILS

REFERENCES

REFERENCES

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PATENTS

PATENTS

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