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756476-29-6 molecular structure
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2-(propan-2-yl)-2,5-dihydro-1H-pyrrole

ChemBase ID: 308421
Molecular Formular: C7H13N
Molecular Mass: 111.18482
Monoisotopic Mass: 111.10479942
SMILES and InChIs

SMILES:
N1C(C=CC1)C(C)C
Canonical SMILES:
CC(C1NCC=C1)C
InChI:
InChI=1S/C7H13N/c1-6(2)7-4-3-5-8-7/h3-4,6-8H,5H2,1-2H3
InChIKey:
VPBZZPRTEVQRDI-UHFFFAOYSA-N

Cite this record

CBID:308421 http://www.chembase.cn/molecule-308421.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
2-(propan-2-yl)-2,5-dihydro-1H-pyrrole
IUPAC Traditional name
2-isopropyl-2,5-dihydro-1H-pyrrole
Synonyms
2-isopropyl-2,5-dihydro-1H-pyrrole
CAS Number
756476-29-6
MDL Number
MFCD11053972

DATA SOURCES

DATA SOURCES

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Data Source Data ID
ChemBridge 4030034 external link Add to cart
Data Source Data ID Price
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Data Source Data ID

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
H Acceptors H Donor
LogD (pH = 5.5) -1.7727687  LogD (pH = 7.4) -1.6184089 
Log P 1.4668825  Molar Refractivity 36.4574 cm3
Polarizability 14.213848 Å3 Polar Surface Area 12.03 Å2

PROPERTIES

PROPERTIES

Bioassay(PubChem)

DETAILS

DETAILS

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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