Home > Compound List > Compound details
23373-77-5 molecular structure
click picture or here to close

1-(propan-2-yl)-1H-pyrrole-2-carbaldehyde

ChemBase ID: 16850
Molecular Formular: C8H11NO
Molecular Mass: 137.17904
Monoisotopic Mass: 137.08406398
SMILES and InChIs

SMILES:
c1(n(ccc1)C(C)C)C=O
Canonical SMILES:
O=Cc1cccn1C(C)C
InChI:
InChI=1S/C8H11NO/c1-7(2)9-5-3-4-8(9)6-10/h3-7H,1-2H3
InChIKey:
UOQYIUGOKYHBSM-UHFFFAOYSA-N

Cite this record

CBID:16850 http://www.chembase.cn/molecule-16850.html

Collapse All Expand All

NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
1-(propan-2-yl)-1H-pyrrole-2-carbaldehyde
IUPAC Traditional name
1-isopropylpyrrole-2-carbaldehyde
Synonyms
1-Isopropyl-1H-pyrrole-2-carbaldehyde
CAS Number
23373-77-5
MDL Number
MFCD07186350
PubChem SID
160980157
PubChem CID
3155970

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
PubChem 3155970 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
H Acceptors H Donor
LogD (pH = 5.5) 1.6826924  LogD (pH = 7.4) 1.6826924 
Log P 1.6826924  Molar Refractivity 41.3424 cm3
Polarizability 15.375001 Å3 Polar Surface Area 22.0 Å2
Rotatable Bonds Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Safety Information Bioassay(PubChem)
Storage Warning
IRRITANT expand Show data source
MSDS Link
Download expand Show data source
TSCA Listed
false expand Show data source

DETAILS

DETAILS

REFERENCES

REFERENCES

From Suppliers Google Scholar IconGoogle Scholar PubMed iconPubMed Google Books IconGoogle Books
    No data available
  • Searching...Please wait...

PATENTS

PATENTS

PubChem iconPubChem Patent Google Patent Search IconGoogle Patent

INTERNET

INTERNET

Baidu iconBaidu google iconGoogle