1H-Pyrrole-2-carboxaldehyde (CHEM029912)

IdentificationTaxonomyBiological PropertiesPhysical PropertiesToxicity ProfileSpectraConcentrationsLinksReferencesXML
Record Information
Version1.0
Creation Date2016-05-26 01:30:29 UTC
Update Date2016-11-09 01:18:58 UTC
Accession NumberCHEM029912
Identification
Common Name1H-Pyrrole-2-carboxaldehyde
ClassSmall Molecule
DescriptionA pyrrole carrying a formyl substituent at the 2-position.
Contaminant Sources
  • FooDB Chemicals
Contaminant TypeNot Available
Chemical Structure
Thumb
MOLSDFPDBSMILESInChI
Synonyms
ValueSource
1(H)-Pyrrole carboxaldehydeChEBI
1-Pyrrole-2-carboxaldehydeChEBI
1H-Pyrrole-2-carboxyaldehydeChEBI
2-Carboxaldehyde-1H-pyrroleChEBI
2-FormylpyrroleChEBI
2-PyrrolaldehydeChEBI
2-PyrrolcarbaldehydeChEBI
2-Pyrrole aldehydeChEBI
2-PyrrolecarbaldehydeChEBI
2-PyrrolecarboxaldehydeChEBI
2-PyrrolylcarboxaldehydeChEBI
alpha-PyrrolaldehydeChEBI
Pyrrol-2-carboxaldehydeChEBI
Pyrrole-2-aldehydeChEBI
Pyrrole-2-carbaldehydeChEBI
a-PyrrolaldehydeGenerator
Α-pyrrolaldehydeGenerator
1( H)-Pyrrole carboxaldehydeHMDB
1H-Pyrrole-2-carbaldehydeHMDB
Pyrrole-2-carboxaldehydeHMDB, MeSH
Pyrrole-2-carboxaldehyde (8ci)HMDB
1H-Pyrrole-2-carboxaldehydeChEBI
Chemical FormulaC5H5NO
Average Molecular Mass95.099 g/mol
Monoisotopic Mass95.037 g/mol
CAS Registry Number1003-29-8
IUPAC Name1H-pyrrole-2-carbaldehyde
Traditional Namepyrrole-2-carboxaldehyde
SMILESO=CC1=CC=CN1
InChI IdentifierInChI=1S/C5H5NO/c7-4-5-2-1-3-6-5/h1-4,6H
InChI KeyZSKGQVFRTSEPJT-UHFFFAOYSA-N
Chemical Taxonomy
Description belongs to the class of organic compounds known as aryl-aldehydes. Aryl-aldehydes are compounds containing an aldehyde group directly attached to an aromatic ring.
KingdomOrganic compounds
Super ClassOrganic oxygen compounds
ClassOrganooxygen compounds
Sub ClassCarbonyl compounds
Direct ParentAryl-aldehydes
Alternative Parents
Substituents
  • Aryl-aldehyde
  • Substituted pyrrole
  • Heteroaromatic compound
  • Pyrrole
  • Azacycle
  • Organoheterocyclic compound
  • Organic nitrogen compound
  • Organopnictogen compound
  • Organic oxide
  • Hydrocarbon derivative
  • Organonitrogen compound
  • Aromatic heteromonocyclic compound
Molecular FrameworkAromatic heteromonocyclic compounds
External Descriptors
Biological Properties
StatusDetected and Not Quantified
OriginNot Available
Cellular LocationsNot Available
Biofluid LocationsNot Available
Tissue LocationsNot Available
PathwaysNot Available
ApplicationsNot Available
Biological RolesNot Available
Chemical RolesNot Available
Physical Properties
StateNot Available
AppearanceNot Available
Experimental Properties
PropertyValue
Melting PointNot Available
Boiling PointNot Available
SolubilityNot Available
Predicted Properties
PropertyValueSource
Water Solubility304 g/LALOGPS
logP0.52ALOGPS
logP0.69ChemAxon
logS0.5ALOGPS
pKa (Strongest Acidic)14.21ChemAxon
pKa (Strongest Basic)-7.5ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count1ChemAxon
Hydrogen Donor Count1ChemAxon
Polar Surface Area32.86 ŲChemAxon
Rotatable Bond Count1ChemAxon
Refractivity27.28 m³·mol⁻¹ChemAxon
Polarizability9.3 ųChemAxon
Number of Rings1ChemAxon
Bioavailability1ChemAxon
Rule of FiveYesChemAxon
Ghose FilterNoChemAxon
Veber's RuleYesChemAxon
MDDR-like RuleNoChemAxon
Spectra
Spectra
Spectrum TypeDescriptionSplash KeyView
Predicted GC-MSPredicted GC-MS Spectrum - GC-MS (Non-derivatized) - 70eV, Positivesplash10-0002-9000000000-5f2e8ffab711dbfed89aSpectrum
Predicted GC-MSPredicted GC-MS Spectrum - GC-MS (Non-derivatized) - 70eV, PositiveNot AvailableSpectrum
Predicted GC-MSPredicted GC-MS Spectrum - GC-MS (Non-derivatized) - 70eV, PositiveNot AvailableSpectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-0002-9000000000-8b5ca5b4e63626d5b0c9Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-00kb-9000000000-b56e5fbfb2163d229a21Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-014i-9000000000-b40daf136319bc0639bfSpectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-0006-9000000000-146097e8a420f5d9d128Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-0006-9000000000-fa12013eb915691d9b66Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-0006-9000000000-3d161254a77dfc3829c2Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-014l-9000000000-5ffd41c3abfd6adaa999Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-014i-9000000000-3f070060c5785123e18cSpectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-014i-9000000000-80bc8672cf39bfa9cc28Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-00kb-9000000000-2f76e9a1377d985ef7e7Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-014i-9000000000-2419053da3a96c61562eSpectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-0f79-9000000000-6d571bd229680b1b1ab6Spectrum
Toxicity Profile
Route of ExposureNot Available
Mechanism of ToxicityNot Available
MetabolismNot Available
Toxicity ValuesNot Available
Lethal DoseNot Available
Carcinogenicity (IARC Classification)Not Available
Uses/SourcesNot Available
Minimum Risk LevelNot Available
Health EffectsNot Available
SymptomsNot Available
TreatmentNot Available
Concentrations
Not Available
DrugBank IDNot Available
HMDB IDHMDB0036057
FooDB IDFDB014879
Phenol Explorer IDNot Available
KNApSAcK IDC00052636
BiGG IDNot Available
BioCyc IDNot Available
METLIN IDNot Available
PDB IDNot Available
Wikipedia LinkNot Available
Chemspider ID13254
ChEBI ID59978
PubChem Compound ID13854
Kegg Compound IDNot Available
YMDB IDNot Available
ECMDB IDNot Available
References
Synthesis ReferenceNot Available
MSDSNot Available
General References
1. https://www.ncbi.nlm.nih.gov/pubmed/?term=1556177
2. https://www.ncbi.nlm.nih.gov/pubmed/?term=17430038
3. https://www.ncbi.nlm.nih.gov/pubmed/?term=28575820
4. https://www.ncbi.nlm.nih.gov/pubmed/?term=2917974
5. Yannai, Shmuel. (2004) Dictionary of food compounds with CD-ROM: Additives, flavors, and ingredients. Boca Raton: Chapman & Hall/CRC.