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Showing NP-Card for 2-Ethyl-5-imino-1-cyclopenten-1-ol (NP0337328)

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Record Information
Version2.0
Created at2024-09-11 10:21:12 UTC
Updated at2024-09-11 10:21:12 UTC
NP-MRD IDNP0337328
Secondary Accession NumbersNone
Natural Product Identification
Common Name2-Ethyl-5-imino-1-cyclopenten-1-ol
Description2-Ethyl-5-imino-1-cyclopenten-1-ol, also known as 3-ethyl-2-hydroxy-2-cyclopentenimine, belongs to the class of organic compounds known as ketimines. These are organic compounds bearing the ketimine functional group, with the general structure R2C=NR' ( R is not a hydrogen ). 2-Ethyl-5-imino-1-cyclopenten-1-ol is a very strong basic compound (based on its pKa).
Structure
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MOLSDFPDBSMILESInChI

MOL for NP0337328 (2-Ethyl-5-imino-1-cyclopenten-1-ol)


  Mrv0541 05061311152D          

  9  9  0  0  0  0            999 V2000
    0.0059   -1.5764    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3297   -0.8227    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    1.1143    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0997    0.6294    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5678    1.9393    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8843    0.8843    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  2  1  0  0  0  0
  5  3  1  0  0  0  0
  6  4  1  0  0  0  0
  7  5  2  0  0  0  0
  7  6  1  0  0  0  0
  8  6  2  0  0  0  0
  9  7  1  0  0  0  0
M  END
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3D MOL for NP0337328 (2-Ethyl-5-imino-1-cyclopenten-1-ol)

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3D SDF for NP0337328 (2-Ethyl-5-imino-1-cyclopenten-1-ol)

  Mrv0541 05061311152D          

  9  9  0  0  0  0            999 V2000
    0.0059   -1.5764    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3297   -0.8227    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    1.1143    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0997    0.6294    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5678    1.9393    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8843    0.8843    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  2  1  0  0  0  0
  5  3  1  0  0  0  0
  6  4  1  0  0  0  0
  7  5  2  0  0  0  0
  7  6  1  0  0  0  0
  8  6  2  0  0  0  0
  9  7  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0337328

> <DATABASE_NAME>
NP-MRD

> <SMILES>
CCC1=C(O)C(=N)CC1

> <INCHI_IDENTIFIER>
InChI=1S/C7H11NO/c1-2-5-3-4-6(8)7(5)9/h8-9H,2-4H2,1H3

> <INCHI_KEY>
QWYZDNYETGLKEE-UHFFFAOYSA-N

> <FORMULA>
C7H11NO

> <MOLECULAR_WEIGHT>
125.1683

> <EXACT_MASS>
125.084063979

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_AVERAGE_POLARIZABILITY>
13.976294935103201

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
2-ethyl-5-iminocyclopent-1-en-1-ol

> <ALOGPS_LOGP>
1.03

> <JCHEM_LOGP>
0.8184846397034596

> <ALOGPS_LOGS>
-1.98

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA_STRONGEST_ACIDIC>
7.380037697047554

> <JCHEM_PKA_STRONGEST_BASIC>
9.571388174964714

> <JCHEM_POLAR_SURFACE_AREA>
44.08

> <JCHEM_REFRACTIVITY>
48.0621

> <JCHEM_ROTATABLE_BOND_COUNT>
1

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.32e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
2-ethyl-5-iminocyclopent-1-en-1-ol

> <JCHEM_VEBER_RULE>
0

$$$$

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3D-SDF for NP0337328 (2-Ethyl-5-imino-1-cyclopenten-1-ol)
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PDB for NP0337328 (2-Ethyl-5-imino-1-cyclopenten-1-ol)
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       0.011  -2.943   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      -0.615  -1.536   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   2.080   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0      -0.186   1.175   0.000  0.00  0.00           C+0
HETATM    8  N   UNK     0       1.060   3.620   0.000  0.00  0.00           N+0
HETATM    9  O   UNK     0      -1.651   1.651   0.000  0.00  0.00           O+0
CONECT    1    2                                                            
CONECT    2    1    5                                                       
CONECT    3    4    5                                                       
CONECT    4    3    6                                                       
CONECT    5    2    3    7                                                  
CONECT    6    4    7    8                                                  
CONECT    7    5    6    9                                                  
CONECT    8    6                                                            
CONECT    9    7                                                            
MASTER        0    0    0    0    0    0    0    0    9    0   18    0
END

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3D PDB for NP0337328 (2-Ethyl-5-imino-1-cyclopenten-1-ol)
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SMILES for NP0337328 (2-Ethyl-5-imino-1-cyclopenten-1-ol)
CCC1=C(O)C(=N)CC1
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INCHI for NP0337328 (2-Ethyl-5-imino-1-cyclopenten-1-ol)
InChI=1S/C7H11NO/c1-2-5-3-4-6(8)7(5)9/h8-9H,2-4H2,1H3
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Synonyms
ValueSource
3-Ethyl-2-hydroxy-2-cyclopentenimineHMDB
Chemical FormulaC7H11NO
Average Mass125.1683 Da
Monoisotopic Mass125.08406 Da
IUPAC Name2-ethyl-5-iminocyclopent-1-en-1-ol
Traditional Name2-ethyl-5-iminocyclopent-1-en-1-ol
CAS Registry NumberNot Available
SMILES
CCC1=C(O)C(=N)CC1
InChI Identifier
InChI=1S/C7H11NO/c1-2-5-3-4-6(8)7(5)9/h8-9H,2-4H2,1H3
InChI KeyQWYZDNYETGLKEE-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 ketimines. These are organic compounds bearing the ketimine functional group, with the general structure R2C=NR' ( R is not a hydrogen ).
KingdomOrganic compounds  
Super ClassOrganic nitrogen compounds  
ClassOrganonitrogen compounds  
Sub ClassImines  
Direct ParentKetimines  
Alternative Parents
Substituents
  • Ketimine
    • 

  • Enol
    • 

  • Organic oxygen compound
    • 

  • Organopnictogen compound
    • 

  • Hydrocarbon derivative
    • 

  • Organooxygen compound
    • 

  • Carbonyl group
    • 

  • Aliphatic homomonocyclic compound
Molecular FrameworkAliphatic homomonocyclic 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
logP1.03ALOGPS
logP0.82ChemAxon
logS-2ALOGPS
pKa (Strongest Acidic)7.38ChemAxon
pKa (Strongest Basic)9.57ChemAxon
Physiological Charge1ChemAxon
Hydrogen Acceptor Count2ChemAxon
Hydrogen Donor Count2ChemAxon
Polar Surface Area44.08 ŲChemAxon
Rotatable Bond Count1ChemAxon
Refractivity48.06 m³·mol⁻¹ChemAxon
Polarizability13.98 ųChemAxon
Number of Rings1ChemAxon
BioavailabilityYesChemAxon
Rule of FiveYesChemAxon
Ghose FilterNoChemAxon
Veber's RuleNoChemAxon
MDDR-like RuleNoChemAxon
HMDB IDHMDB0039583  
DrugBank IDNot Available
Phenol Explorer Compound IDNot Available
FoodDB IDFDB019208  
KNApSAcK IDNot Available
Chemspider IDNot Available
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem Compound129720151  
PDB IDNot Available
ChEBI IDNot Available
Good Scents IDNot Available
References
General ReferencesNot Available