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640264-45-5 molecular structure
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1-cyclopropyl-2,5-dimethyl-1H-pyrrole-3-carbaldehyde

ChemBase ID: 14585
Molecular Formular: C10H13NO
Molecular Mass: 163.21632
Monoisotopic Mass: 163.09971404
SMILES and InChIs

SMILES:
c1c(c(n(c1C)C1CC1)C)C=O
Canonical SMILES:
O=Cc1cc(n(c1C)C1CC1)C
InChI:
InChI=1S/C10H13NO/c1-7-5-9(6-12)8(2)11(7)10-3-4-10/h5-6,10H,3-4H2,1-2H3
InChIKey:
ZBULWGFKZMHJLU-UHFFFAOYSA-N

Cite this record

CBID:14585 http://www.chembase.cn/molecule-14585.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
1-cyclopropyl-2,5-dimethyl-1H-pyrrole-3-carbaldehyde
IUPAC Traditional name
1-cyclopropyl-2,5-dimethylpyrrole-3-carbaldehyde
Synonyms
1-Cyclopropyl-2,5-dimethyl-1H-pyrrole-3-carbaldehyde
CAS Number
640264-45-5
MDL Number
MFCD04309657
PubChem SID
160977892
PubChem CID
693331

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
H Acceptors H Donor
LogD (pH = 5.5) 1.8539956  LogD (pH = 7.4) 1.8539956 
Log P 1.8539956  Molar Refractivity 49.8081 cm3
Polarizability 18.173752 Å3 Polar Surface Area 22.0 Å2
Rotatable Bonds Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Physical Property Safety Information Product Information Bioassay(PubChem)
Melting Point
72 - 74°C expand Show data source
Hydrophobicity(logP)
2.167 expand Show data source
Storage Warning
IRRITANT expand Show data source
MSDS Link
Download expand Show data source
TSCA Listed
false expand Show data source
Purity
95% expand Show data source

DETAILS

DETAILS

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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