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30186-45-9 molecular structure
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1-(propan-2-yl)-1H-pyrrole-3-carbaldehyde

ChemBase ID: 123929
Molecular Formular: C8H11NO
Molecular Mass: 137.17904
Monoisotopic Mass: 137.08406398
SMILES and InChIs

SMILES:
n1(cc(cc1)C=O)C(C)C
Canonical SMILES:
O=Cc1ccn(c1)C(C)C
InChI:
InChI=1S/C8H11NO/c1-7(2)9-4-3-8(5-9)6-10/h3-7H,1-2H3
InChIKey:
BXQBOJJFXALBGZ-UHFFFAOYSA-N

Cite this record

CBID:123929 http://www.chembase.cn/molecule-123929.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
1-(propan-2-yl)-1H-pyrrole-3-carbaldehyde
IUPAC Traditional name
1-isopropylpyrrole-3-carbaldehyde
Synonyms
1-isopropyl-1H-pyrrole-3-carbaldehyde
CAS Number
30186-45-9
MDL Number
MFCD11695054
PubChem SID
162218282
PubChem CID
14741918

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
PubChem 14741918 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
H Acceptors H Donor
LogD (pH = 5.5) 1.7626913  LogD (pH = 7.4) 1.7626913 
Log P 1.7626913  Molar Refractivity 41.4649 cm3
Polarizability 15.375041 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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