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Showing NP-Card for 1-Ethyl-1H-pyrrole-2-carboxaldehyde (NP0337112)

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Record Information
Version2.0
Created at2024-09-11 09:21:35 UTC
Updated at2024-09-11 09:21:35 UTC
NP-MRD IDNP0337112
Secondary Accession NumbersNone
Natural Product Identification
Common Name1-Ethyl-1H-pyrrole-2-carboxaldehyde
Description1-Ethyl-1H-pyrrole-2-carboxaldehyde, also known as 1-ethyl-2-formyl-1H-pyrrole, 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-Ethyl-1H-pyrrole-2-carboxaldehyde is an extremely weak basic (essentially neutral) compound (based on its pKa). 1-Ethyl-1H-pyrrole-2-carboxaldehyde is a burnt and roasted tasting compound. Outside of the human body,.
Structure
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MOLSDFPDBSMILESInChI

MOL for NP0337112 (1-Ethyl-1H-pyrrole-2-carboxaldehyde)


  Mrv0541 05061308522D          

  9  9  0  0  0  0            999 V2000
   -1.4974    0.3323    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -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
  2  1  1  0  0  0  0
  4  3  1  0  0  0  0
  5  3  2  0  0  0  0
  7  4  2  0  0  0  0
  7  6  1  0  0  0  0
  8  2  1  0  0  0  0
  8  5  1  0  0  0  0
  8  7  1  0  0  0  0
  9  6  2  0  0  0  0
M  END
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3D MOL for NP0337112 (1-Ethyl-1H-pyrrole-2-carboxaldehyde)

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3D SDF for NP0337112 (1-Ethyl-1H-pyrrole-2-carboxaldehyde)

  Mrv0541 05061308522D          

  9  9  0  0  0  0            999 V2000
   -1.4974    0.3323    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -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
  2  1  1  0  0  0  0
  4  3  1  0  0  0  0
  5  3  2  0  0  0  0
  7  4  2  0  0  0  0
  7  6  1  0  0  0  0
  8  2  1  0  0  0  0
  8  5  1  0  0  0  0
  8  7  1  0  0  0  0
  9  6  2  0  0  0  0
M  END
> <DATABASE_ID>
NP0337112

> <DATABASE_NAME>
NP-MRD

> <SMILES>
CCN1C=CC=C1C=O

> <INCHI_IDENTIFIER>
InChI=1S/C7H9NO/c1-2-8-5-3-4-7(8)6-9/h3-6H,2H2,1H3

> <INCHI_KEY>
DVLGEHCERRWDIX-UHFFFAOYSA-N

> <FORMULA>
C7H9NO

> <MOLECULAR_WEIGHT>
123.1525

> <EXACT_MASS>
123.068413915

> <JCHEM_ACCEPTOR_COUNT>
1

> <JCHEM_AVERAGE_POLARIZABILITY>
13.15271345145387

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

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

> <ALOGPS_LOGP>
1.13

> <JCHEM_LOGP>
1.2661174173333334

> <ALOGPS_LOGS>
-1.94

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_BASIC>
-7.508330394756069

> <JCHEM_POLAR_SURFACE_AREA>
22

> <JCHEM_REFRACTIVITY>
36.9236

> <JCHEM_ROTATABLE_BOND_COUNT>
2

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.41e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
1-ethylpyrrole-2-carbaldehyde

> <JCHEM_VEBER_RULE>
1

$$$$

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3D-SDF for NP0337112 (1-Ethyl-1H-pyrrole-2-carboxaldehyde)
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PDB for NP0337112 (1-Ethyl-1H-pyrrole-2-carboxaldehyde)
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      -2.795   0.620   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      -1.651   1.651   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       1.830  -0.290   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       2.306   1.175   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       0.290  -0.290   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       1.060   3.620   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       1.060   2.080   0.000  0.00  0.00           C+0
HETATM    8  N   UNK     0      -0.186   1.175   0.000  0.00  0.00           N+0
HETATM    9  O   UNK     0      -0.274   4.390   0.000  0.00  0.00           O+0
CONECT    1    2                                                            
CONECT    2    1    8                                                       
CONECT    3    4    5                                                       
CONECT    4    3    7                                                       
CONECT    5    3    8                                                       
CONECT    6    7    9                                                       
CONECT    7    4    6    8                                                  
CONECT    8    2    5    7                                                  
CONECT    9    6                                                            
MASTER        0    0    0    0    0    0    0    0    9    0   18    0
END

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3D PDB for NP0337112 (1-Ethyl-1H-pyrrole-2-carboxaldehyde)
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SMILES for NP0337112 (1-Ethyl-1H-pyrrole-2-carboxaldehyde)
CCN1C=CC=C1C=O
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INCHI for NP0337112 (1-Ethyl-1H-pyrrole-2-carboxaldehyde)
InChI=1S/C7H9NO/c1-2-8-5-3-4-7(8)6-9/h3-6H,2H2,1H3
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Synonyms
ValueSource
1-Ethyl-1H-pyrrole-2-carbaldehydeHMDB
1-Ethyl-1H-pyrrole-2-carboxyaldehydeHMDB
1-Ethyl-2-formyl-1H-pyrroleHMDB
1-Ethyl-2-formylpyrroleHMDB
Chemical FormulaC7H9NO
Average Mass123.1525 Da
Monoisotopic Mass123.06841 Da
IUPAC Name1-ethyl-1H-pyrrole-2-carbaldehyde
Traditional Name1-ethylpyrrole-2-carbaldehyde
CAS Registry NumberNot Available
SMILES
CCN1C=CC=C1C=O
InChI Identifier
InChI=1S/C7H9NO/c1-2-8-5-3-4-7(8)6-9/h3-6H,2H2,1H3
InChI KeyDVLGEHCERRWDIX-UHFFFAOYSA-N
Experimental Spectra
Not Available
Predicted Spectra
Not Available
Chemical Shift Submissions
Not Available
Species
Species of OriginNot Available
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 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
logP1.13ALOGPS
logP1.27ChemAxon
logS-1.9ALOGPS
pKa (Strongest Basic)-7.5ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count1ChemAxon
Hydrogen Donor Count0ChemAxon
Polar Surface Area22 ŲChemAxon
Rotatable Bond Count2ChemAxon
Refractivity36.92 m³·mol⁻¹ChemAxon
Polarizability13.15 ųChemAxon
Number of Rings1ChemAxon
BioavailabilityYesChemAxon
Rule of FiveYesChemAxon
Ghose FilterNoChemAxon
Veber's RuleYesChemAxon
MDDR-like RuleNoChemAxon
HMDB IDHMDB0036058  
DrugBank IDNot Available
Phenol Explorer Compound IDNot Available
FoodDB IDFDB014880  
KNApSAcK IDNot Available
Chemspider ID503564  
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem Compound579338  
PDB IDNot Available
ChEBI IDNot Available
Good Scents IDNot Available
References
General ReferencesNot Available