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101001-68-7 molecular structure
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1-(prop-2-en-1-yl)-1H-pyrrole-2-carbaldehyde

ChemBase ID: 123810
Molecular Formular: C8H9NO
Molecular Mass: 135.16316
Monoisotopic Mass: 135.06841391
SMILES and InChIs

SMILES:
n1(c(ccc1)C=O)CC=C
Canonical SMILES:
C=CCn1cccc1C=O
InChI:
InChI=1S/C8H9NO/c1-2-5-9-6-3-4-8(9)7-10/h2-4,6-7H,1,5H2
InChIKey:
PNZWYEBTQGJWJX-UHFFFAOYSA-N

Cite this record

CBID:123810 http://www.chembase.cn/molecule-123810.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
1-(prop-2-en-1-yl)-1H-pyrrole-2-carbaldehyde
IUPAC Traditional name
1-(prop-2-en-1-yl)pyrrole-2-carbaldehyde
Synonyms
1-allyl-1H-pyrrole-2-carbaldehyde
CAS Number
101001-68-7
MDL Number
MFCD11505317
PubChem SID
162218163
PubChem CID
10942480

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
PubChem 10942480 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
H Acceptors H Donor
LogD (pH = 5.5) 1.6405593  LogD (pH = 7.4) 1.6405593 
Log P 1.6405593  Molar Refractivity 41.3377 cm3
Polarizability 15.215373 Å3 Polar Surface Area 22.0 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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INTERNET

INTERNET

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