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13788-32-4 molecular structure
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1-(furan-2-ylmethyl)-1H-pyrrole-2-carbaldehyde

ChemBase ID: 122795
Molecular Formular: C10H9NO2
Molecular Mass: 175.18396
Monoisotopic Mass: 175.06332853
SMILES and InChIs

SMILES:
n1(c(ccc1)C=O)Cc1occc1
Canonical SMILES:
O=Cc1cccn1Cc1ccco1
InChI:
InChI=1S/C10H9NO2/c12-8-9-3-1-5-11(9)7-10-4-2-6-13-10/h1-6,8H,7H2
InChIKey:
PYBJPTHZYBWJON-UHFFFAOYSA-N

Cite this record

CBID:122795 http://www.chembase.cn/molecule-122795.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
1-(furan-2-ylmethyl)-1H-pyrrole-2-carbaldehyde
IUPAC Traditional name
1-(furan-2-ylmethyl)pyrrole-2-carbaldehyde
Synonyms
1-(furan-2-ylmethyl)-1H-pyrrole-2-carbaldehyde
1-(2-furylmethyl)-1H-pyrrole-2-carbaldehyde
CAS Number
13788-32-4
MDL Number
MFCD09674985
PubChem SID
162217148
PubChem CID
529880

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
PubChem 529880 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
H Acceptors H Donor
LogD (pH = 5.5) 1.6940292  LogD (pH = 7.4) 1.6940292 
Log P 1.6940292  Molar Refractivity 49.1785 cm3
Polarizability 18.161398 Å3 Polar Surface Area 35.14 Å2
Rotatable Bonds Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Product Information Bioassay(PubChem)
Classification
Derivatives & analogs of Natural Compounds expand Show data source

DETAILS

DETAILS

REFERENCES

REFERENCES

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PATENTS

PATENTS

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