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Showing NP-Card for 2-chloro-4-hydroxy-3-(1-hydroxyethyl)cyclopent-2-en-1-one (NP0318008)

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Record Information
Version2.0
Created at2022-09-11 18:14:37 UTC
Updated at2022-09-11 18:14:38 UTC
NP-MRD IDNP0318008
Secondary Accession NumbersNone
Natural Product Identification
Common Name2-chloro-4-hydroxy-3-(1-hydroxyethyl)cyclopent-2-en-1-one
Description2-Chloro-4-hydroxy-3-(1-hydroxyethyl)cyclopent-2-en-1-one belongs to the class of organic compounds known as alpha-chloroketones. These are organic compounds contaning a chlorine atom attached to the alpha carbon atom relative to C=O group. Based on a literature review very few articles have been published on 2-chloro-4-hydroxy-3-(1-hydroxyethyl)cyclopent-2-en-1-one.
Structure
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MOL3D MOLSDFPDBSMILESInChI

MOL for NP0318008 (2-chloro-4-hydroxy-3-(1-hydroxyethyl)cyclopent-2-en-1-one)


  Mrv1652309112220142D          

 11 11  0  0  0  0            999 V2000
   -0.1467    2.3518    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
    1.2822    2.3518    0.0000 O   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
    1.2352    0.6294    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0198    0.8843    0.0000 Cl  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
    1.4652   -0.8227    0.0000 O   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
   -0.0997    0.6294    0.0000 C   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
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  2  4  1  0  0  0  0
  4  5  2  0  0  0  0
  5  6  1  0  0  0  0
  5  7  1  0  0  0  0
  7  8  2  0  0  0  0
  7  9  1  0  0  0  0
  9 10  1  0  0  0  0
  4 10  1  0  0  0  0
 10 11  1  0  0  0  0
M  END
Download

3D MOL for NP0318008 (2-chloro-4-hydroxy-3-(1-hydroxyethyl)cyclopent-2-en-1-one)

     RDKit          3D

 20 20  0  0  0  0  0  0  0  0999 V2000
   -2.4562    0.4282    0.0622 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3141   -0.5182    0.1698 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.3045   -1.0248    1.4882 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0187    0.0764   -0.1141 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2956    1.3173   -0.4414 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8671    2.6511   -0.6387 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    1.7389    1.4044   -0.6145 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3677    2.2871   -1.2178 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.3896    0.2295    0.0662 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2490   -0.7655   -0.0413 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.2643   -1.5749    1.0872 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4357    1.2557    0.7675 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5627    0.8103   -0.9822 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4311   -0.1259    0.2227 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4046   -1.4047   -0.4780 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1646   -1.5493    1.5503 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6777    0.4523    1.0952 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2274   -0.0845   -0.5687 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3041   -1.3439   -0.9788 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4077   -2.5204    0.8310 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  2  4  1  0
  4  5  2  0
  5  6  1  0
  5  7  1  0
  7  8  2  0
  7  9  1  0
  9 10  1  0
 10 11  1  0
 10  4  1  0
  1 12  1  0
  1 13  1  0
  1 14  1  0
  2 15  1  6
  3 16  1  0
  9 17  1  0
  9 18  1  0
 10 19  1  6
 11 20  1  0
M  END
Download

3D SDF for NP0318008 (2-chloro-4-hydroxy-3-(1-hydroxyethyl)cyclopent-2-en-1-one)


  Mrv1652309112220142D          

 11 11  0  0  0  0            999 V2000
   -0.1467    2.3518    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
    1.2822    2.3518    0.0000 O   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
    1.2352    0.6294    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0198    0.8843    0.0000 Cl  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
    1.4652   -0.8227    0.0000 O   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
   -0.0997    0.6294    0.0000 C   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
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  2  4  1  0  0  0  0
  4  5  2  0  0  0  0
  5  6  1  0  0  0  0
  5  7  1  0  0  0  0
  7  8  2  0  0  0  0
  7  9  1  0  0  0  0
  9 10  1  0  0  0  0
  4 10  1  0  0  0  0
 10 11  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0318008

> <DATABASE_NAME>
NP-MRD

> <SMILES>
CC(O)C1=C(Cl)C(=O)CC1O

> <INCHI_IDENTIFIER>
InChI=1S/C7H9ClO3/c1-3(9)6-4(10)2-5(11)7(6)8/h3-4,9-10H,2H2,1H3

> <INCHI_KEY>
WYSSYCHKVAYMNP-UHFFFAOYSA-N

> <FORMULA>
C7H9ClO3

> <MOLECULAR_WEIGHT>
176.6

> <EXACT_MASS>
176.0240218

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_ATOM_COUNT>
20

> <JCHEM_AVERAGE_POLARIZABILITY>
16.21061958041288

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
2-chloro-4-hydroxy-3-(1-hydroxyethyl)cyclopent-2-en-1-one

> <JCHEM_LOGP>
-0.26533706133333357

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
14.943606988245396

> <JCHEM_PKA_STRONGEST_ACIDIC>
13.982605507952616

> <JCHEM_PKA_STRONGEST_BASIC>
-2.907353434726816

> <JCHEM_POLAR_SURFACE_AREA>
57.53

> <JCHEM_REFRACTIVITY>
41.368

> <JCHEM_ROTATABLE_BOND_COUNT>
1

> <JCHEM_RULE_OF_FIVE>
1

> <JCHEM_TRADITIONAL_IUPAC>
2-chloro-4-hydroxy-3-(1-hydroxyethyl)cyclopent-2-en-1-one

> <JCHEM_VEBER_RULE>
0

$$$$
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3D-SDF for NP0318008 (2-chloro-4-hydroxy-3-(1-hydroxyethyl)cyclopent-2-en-1-one)

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PDB for NP0318008 (2-chloro-4-hydroxy-3-(1-hydroxyethyl)cyclopent-2-en-1-one)
HEADER    PROTEIN                                 11-SEP-22   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   11-SEP-22         0                                  
HETATM    1  C   UNK     0      -0.274   4.390   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       1.060   3.620   0.000  0.00  0.00           C+0
HETATM    3  O   UNK     0       2.393   4.390   0.000  0.00  0.00           O+0
HETATM    4  C   UNK     0       1.060   2.080   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       2.306   1.175   0.000  0.00  0.00           C+0
HETATM    6 Cl   UNK     0       3.770   1.651   0.000  0.00  0.00          Cl+0
HETATM    7  C   UNK     0       1.830  -0.290   0.000  0.00  0.00           C+0
HETATM    8  O   UNK     0       2.735  -1.536   0.000  0.00  0.00           O+0
HETATM    9  C   UNK     0       0.290  -0.290   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0      -0.186   1.175   0.000  0.00  0.00           C+0
HETATM   11  O   UNK     0      -1.651   1.651   0.000  0.00  0.00           O+0
CONECT    1    2                                                            
CONECT    2    1    3    4                                                  
CONECT    3    2                                                            
CONECT    4    2    5   10                                                  
CONECT    5    4    6    7                                                  
CONECT    6    5                                                            
CONECT    7    5    8    9                                                  
CONECT    8    7                                                            
CONECT    9    7   10                                                       
CONECT   10    9    4   11                                                  
CONECT   11   10                                                            
MASTER        0    0    0    0    0    0    0    0   11    0   22    0
END

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3D PDB for NP0318008 (2-chloro-4-hydroxy-3-(1-hydroxyethyl)cyclopent-2-en-1-one)
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SMILES for NP0318008 (2-chloro-4-hydroxy-3-(1-hydroxyethyl)cyclopent-2-en-1-one)
CC(O)C1=C(Cl)C(=O)CC1O
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INCHI for NP0318008 (2-chloro-4-hydroxy-3-(1-hydroxyethyl)cyclopent-2-en-1-one)
InChI=1S/C7H9ClO3/c1-3(9)6-4(10)2-5(11)7(6)8/h3-4,9-10H,2H2,1H3
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View in JSmol
SynonymsNot Available
Chemical FormulaC7H9ClO3
Average Mass176.6000 Da
Monoisotopic Mass176.02402 Da
IUPAC Name2-chloro-4-hydroxy-3-(1-hydroxyethyl)cyclopent-2-en-1-one
Traditional Name2-chloro-4-hydroxy-3-(1-hydroxyethyl)cyclopent-2-en-1-one
CAS Registry NumberNot Available
SMILES
CC(O)C1=C(Cl)C(=O)CC1O
InChI Identifier
InChI=1S/C7H9ClO3/c1-3(9)6-4(10)2-5(11)7(6)8/h3-4,9-10H,2H2,1H3
InChI KeyWYSSYCHKVAYMNP-UHFFFAOYSA-N
Experimental Spectra
Not Available
Predicted Spectra
Spectrum TypeDescriptionDepositor IDDepositor OrganizationDepositorDeposition DateView
1D NMR13C NMR Spectrum (1D, 25 MHz, H2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR1H NMR Spectrum (1D, 100 MHz, H2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR13C NMR Spectrum (1D, 252 MHz, H2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR1H NMR Spectrum (1D, 1000 MHz, H2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR13C NMR Spectrum (1D, 50 MHz, H2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR1H NMR Spectrum (1D, 200 MHz, H2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR13C NMR Spectrum (1D, 75 MHz, H2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR1H NMR Spectrum (1D, 300 MHz, H2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR13C NMR Spectrum (1D, 101 MHz, H2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR1H NMR Spectrum (1D, 400 MHz, H2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR13C NMR Spectrum (1D, 126 MHz, H2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR1H NMR Spectrum (1D, 500 MHz, H2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR13C NMR Spectrum (1D, 151 MHz, H2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR1H NMR Spectrum (1D, 600 MHz, H2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR13C NMR Spectrum (1D, 176 MHz, H2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR1H NMR Spectrum (1D, 700 MHz, H2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR13C NMR Spectrum (1D, 201 MHz, H2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR1H NMR Spectrum (1D, 800 MHz, H2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR13C NMR Spectrum (1D, 226 MHz, H2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR1H NMR Spectrum (1D, 900 MHz, H2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
Chemical Shift Submissions
Not Available
Species
Species of OriginNot Available
Chemical Taxonomy
Description Belongs to the class of organic compounds known as alpha-chloroketones. These are organic compounds contaning a chlorine atom attached to the alpha carbon atom relative to C=O group.
KingdomOrganic compounds  
Super ClassOrganic oxygen compounds  
ClassOrganooxygen compounds  
Sub ClassCarbonyl compounds  
Direct ParentAlpha-chloroketones  
Alternative Parents
Substituents
  • Alpha-chloroketone
    • 

  • Cyclic ketone
    • 

  • Secondary alcohol
    • 

  • Chloroalkene
    • 

  • Haloalkene
    • 

  • Vinyl halide
    • 

  • Vinyl chloride
    • 

  • Organic oxide
    • 

  • Hydrocarbon derivative
    • 

  • Organochloride
    • 

  • Organohalogen compound
    • 

  • Alcohol
    • 

  • 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
logP-0.27ChemAxon
pKa (Strongest Acidic)13.98ChemAxon
pKa (Strongest Basic)-2.9ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count3ChemAxon
Hydrogen Donor Count2ChemAxon
Polar Surface Area57.53 ŲChemAxon
Rotatable Bond Count1ChemAxon
Refractivity41.37 m³·mol⁻¹ChemAxon
Polarizability16.21 ųChemAxon
Number of Rings1ChemAxon
BioavailabilityYesChemAxon
Rule of FiveYesChemAxon
Ghose FilterYesChemAxon
Veber's RuleNoChemAxon
MDDR-like RuleNoChemAxon
HMDB IDNot Available
DrugBank IDNot Available
Phenol Explorer Compound IDNot Available
FoodDB IDNot Available
KNApSAcK IDNot Available
Chemspider IDNot Available
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem Compound162815267  
PDB IDNot Available
ChEBI IDNot Available
Good Scents IDNot Available
References
General References
  1. LOTUS database [Link]