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Showing NP-Card for 1-Methyl-2-pyrrolecarboxaldehyde (NP0049676)

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Record Information
Version1.0
Created at2022-03-17 21:16:18 UTC
Updated at2022-03-17 21:16:18 UTC
NP-MRD IDNP0049676
Secondary Accession NumbersNone
Natural Product Identification
Common Name1-Methyl-2-pyrrolecarboxaldehyde
Description1-Methyl-2-pyrrolecarboxaldehyde, also known as 1-methyl-2-formylpyrrole or 2-formyl-1-methylpyrrole, 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. 1-Methyl-2-pyrrolecarboxaldehyde is an extremely weak basic (essentially neutral) compound (based on its pKa). Outside of the human body, 1-Methyl-2-pyrrolecarboxaldehyde has been detected, but not quantified in, asparagus. 1-Methyl-2-pyrrolecarboxaldehyde is found in Capparis spinosa and Glycyrrhiza glabra. This could make 1-methyl-2-pyrrolecarboxaldehyde a potential biomarker for the consumption of these foods.
Structure
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MOLSDFPDBSMILESInChI

MOL for NP0049676 (1-Methyl-2-pyrrolecarboxaldehyde)


  Mrv0541 05061311572D          

  8  8  0  0  0  0            999 V2000
   -0.8843    0.8843    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9803   -0.1553    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2352    0.6294    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1553   -0.1553    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5678    1.9393    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5678    1.1143    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0997    0.6294    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1467    2.3518    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  3  2  1  0  0  0  0
  4  2  2  0  0  0  0
  6  3  2  0  0  0  0
  6  5  1  0  0  0  0
  7  1  1  0  0  0  0
  7  4  1  0  0  0  0
  7  6  1  0  0  0  0
  8  5  2  0  0  0  0
M  END
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3D MOL for NP0049676 (1-Methyl-2-pyrrolecarboxaldehyde)

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3D SDF for NP0049676 (1-Methyl-2-pyrrolecarboxaldehyde)

  Mrv0541 05061311572D          

  8  8  0  0  0  0            999 V2000
   -0.8843    0.8843    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9803   -0.1553    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2352    0.6294    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1553   -0.1553    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5678    1.9393    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5678    1.1143    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0997    0.6294    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1467    2.3518    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  3  2  1  0  0  0  0
  4  2  2  0  0  0  0
  6  3  2  0  0  0  0
  6  5  1  0  0  0  0
  7  1  1  0  0  0  0
  7  4  1  0  0  0  0
  7  6  1  0  0  0  0
  8  5  2  0  0  0  0
M  END
> <DATABASE_ID>
NP0049676

> <DATABASE_NAME>
NP-MRD

> <SMILES>
CN1C=CC=C1C=O

> <INCHI_IDENTIFIER>
InChI=1S/C6H7NO/c1-7-4-2-3-6(7)5-8/h2-5H,1H3

> <INCHI_KEY>
OUKQTRFCDKSEPL-UHFFFAOYSA-N

> <FORMULA>
C6H7NO

> <MOLECULAR_WEIGHT>
109.1259

> <EXACT_MASS>
109.052763851

> <JCHEM_ACCEPTOR_COUNT>
1

> <JCHEM_AVERAGE_POLARIZABILITY>
11.288423243602022

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
1-methyl-1H-pyrrole-2-carbaldehyde

> <ALOGPS_LOGP>
0.44

> <JCHEM_LOGP>
0.9093094626666667

> <ALOGPS_LOGS>
-1.79

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_BASIC>
-7.506754965584861

> <JCHEM_POLAR_SURFACE_AREA>
22

> <JCHEM_REFRACTIVITY>
32.175000000000004

> <JCHEM_ROTATABLE_BOND_COUNT>
1

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.77e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
1-methylpyrrole-2-carbaldehyde

> <JCHEM_VEBER_RULE>
1

$$$$

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3D-SDF for NP0049676 (1-Methyl-2-pyrrolecarboxaldehyde)
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PDB for NP0049676 (1-Methyl-2-pyrrolecarboxaldehyde)
HEADER    PROTEIN                                 06-MAY-13   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   06-MAY-13         0                                  
HETATM    1  C   UNK     0      -1.651   1.651   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       1.830  -0.290   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       2.306   1.175   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       0.290  -0.290   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       1.060   3.620   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       1.060   2.080   0.000  0.00  0.00           C+0
HETATM    7  N   UNK     0      -0.186   1.175   0.000  0.00  0.00           N+0
HETATM    8  O   UNK     0      -0.274   4.390   0.000  0.00  0.00           O+0
CONECT    1    7                                                            
CONECT    2    3    4                                                       
CONECT    3    2    6                                                       
CONECT    4    2    7                                                       
CONECT    5    6    8                                                       
CONECT    6    3    5    7                                                  
CONECT    7    1    4    6                                                  
CONECT    8    5                                                            
MASTER        0    0    0    0    0    0    0    0    8    0   16    0
END

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3D PDB for NP0049676 (1-Methyl-2-pyrrolecarboxaldehyde)
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SMILES for NP0049676 (1-Methyl-2-pyrrolecarboxaldehyde)
CN1C=CC=C1C=O
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INCHI for NP0049676 (1-Methyl-2-pyrrolecarboxaldehyde)
InChI=1S/C6H7NO/c1-7-4-2-3-6(7)5-8/h2-5H,1H3
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Synonyms
ValueSource
1-Methyl-1H-pyrrole-2-carbaldehydeHMDB
1-Methyl-1H-pyrrole-2-carboxaldehydeHMDB
1-Methyl-2-formylpyrroleHMDB
1-Methyl-2-pyrrolaldehydeHMDB
1-Methyl-pyrrole-2-carboxaldehydeHMDB
1-MethylformylpyrroleHMDB
1-Methylpyrrole-2-carbaldehydeHMDB
1-Methylpyrrole-2-carboxaldehydeHMDB
1-Methylpyrrole-2-carboxyaldehydeHMDB
2-Formyl-1-methylpyrroleHMDB
N-Methyl-2-formylpyrroleHMDB
N-Methyl-2-pyrrolecarboxaldehydeHMDB
N-Methylpyrrole-2-aldehydeHMDB
N-Methylpyrrole-2-carboxaldehydeHMDB
N-Methylpyrrole-2-carboxy aldehydeHMDB
1-Methyl-2-pyrrolecarboxaldehydeMeSH
Chemical FormulaC6H7NO
Average Mass109.1259 Da
Monoisotopic Mass109.05276 Da
IUPAC Name1-methyl-1H-pyrrole-2-carbaldehyde
Traditional Name1-methylpyrrole-2-carbaldehyde
CAS Registry Number1192-58-1
SMILES
CN1C=CC=C1C=O
InChI Identifier
InChI=1S/C6H7NO/c1-7-4-2-3-6(7)5-8/h2-5H,1H3
InChI KeyOUKQTRFCDKSEPL-UHFFFAOYSA-N
Experimental Spectra
Not Available
Predicted Spectra
Not Available
Chemical Shift Submissions
Not Available
Species
Species of Origin
Species NameSourceReference
Capparis spinosaLOTUS Database
Glycyrrhiza glabraLOTUS Database
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
    • 

  • N-methylpyrrole
    • 

  • 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 DescriptorsNot Available
Physical Properties
StateNot Available
Experimental Properties
PropertyValueReference
Melting PointNot AvailableNot Available
Boiling PointNot AvailableNot Available
Water SolubilityNot AvailableNot Available
LogPNot AvailableNot Available
Predicted Properties
PropertyValueSource
logP0.44ALOGPS
logP0.91ChemAxon
logS-1.8ALOGPS
pKa (Strongest Basic)-7.5ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count1ChemAxon
Hydrogen Donor Count0ChemAxon
Polar Surface Area22 ŲChemAxon
Rotatable Bond Count1ChemAxon
Refractivity32.18 m³·mol⁻¹ChemAxon
Polarizability11.29 ųChemAxon
Number of Rings1ChemAxon
BioavailabilityYesChemAxon
Rule of FiveYesChemAxon
Ghose FilterNoChemAxon
Veber's RuleYesChemAxon
MDDR-like RuleNoChemAxon
HMDB IDHMDB0040582  
DrugBank IDNot Available
Phenol Explorer Compound IDNot Available
FoodDB IDFDB020364  
KNApSAcK IDNot Available
Chemspider ID13848  
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem Compound14504  
PDB IDNot Available
ChEBI IDNot Available
Good Scents IDNot Available
References
General ReferencesNot Available