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50494-42-3 molecular structure
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cyclopent-3-ene-1-carboxamide

ChemBase ID: 75471
Molecular Formular: C6H9NO
Molecular Mass: 111.14176
Monoisotopic Mass: 111.06841391
SMILES and InChIs

SMILES:
O=C(C1CC=CC1)N
Canonical SMILES:
NC(=O)C1CC=CC1
InChI:
InChI=1S/C6H9NO/c7-6(8)5-3-1-2-4-5/h1-2,5H,3-4H2,(H2,7,8)
InChIKey:
XVPVECZALBQBJX-UHFFFAOYSA-N

Cite this record

CBID:75471 http://www.chembase.cn/molecule-75471.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
cyclopent-3-ene-1-carboxamide
IUPAC Traditional name
cyclopent-3-ene-1-carboxamide
Synonyms
Cyclopent-3-ene-1-carboxamide 95%
CAS Number
50494-42-3
MDL Number
MFCD09475822
PubChem SID
162040389
PubChem CID
26369821

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID Price
Apollo Scientific
OR11439 external link Add to cart Please log in.
Data Source Data ID
PubChem 26369821 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 16.589994  H Acceptors
H Donor LogD (pH = 5.5) 0.27672336 
LogD (pH = 7.4) 0.27672356  Log P 0.27672356 
Molar Refractivity 32.1837 cm3 Polarizability 12.020745 Å3
Polar Surface Area 43.09 Å2 Rotatable Bonds
Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Safety Information Bioassay(PubChem)
Storage Warning
Irritant/Keep Cold expand Show data source

DETAILS

DETAILS

REFERENCES

REFERENCES

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PATENTS

PATENTS

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