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Showing NP-Card for 3-Chloro-4-(dichloromethylene)-2,5-pyrrolidinedione (NP0337374)

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Record Information
Version2.0
Created at2024-09-11 10:33:31 UTC
Updated at2024-09-11 10:33:31 UTC
NP-MRD IDNP0337374
Secondary Accession NumbersNone
Natural Product Identification
Common Name3-Chloro-4-(dichloromethylene)-2,5-pyrrolidinedione
Description Based on a literature review very few articles have been published on 3-Chloro-4-(dichloromethylene)-2,5-pyrrolidinedione.
Structure
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MOLSDFPDBSMILESInChI

MOL for NP0337374 (3-Chloro-4-(dichloromethylene)-2,5-pyrrolidinedione)


  Mrv2104 05262313052D          

 11 11  0  0  0  0            999 V2000
    0.2791   -0.0756    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5458   -0.0756    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8015   -0.8606    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1348   -1.3458    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.5306   -0.8606    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0297    0.5926    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    0.7657    0.5912    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4317    1.3458    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    1.5864    0.5032    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    1.3142   -1.1163    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5864   -1.1149    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  5  1  0  0  0  0
  1  7  2  0  0  0  0
  2  3  1  0  0  0  0
  2  6  1  0  0  0  0
  3  4  1  0  0  0  0
  3 11  2  0  0  0  0
  4  5  1  0  0  0  0
  5 10  2  0  0  0  0
  7  8  1  0  0  0  0
  7  9  1  0  0  0  0
M  END
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3D MOL for NP0337374 (3-Chloro-4-(dichloromethylene)-2,5-pyrrolidinedione)

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3D SDF for NP0337374 (3-Chloro-4-(dichloromethylene)-2,5-pyrrolidinedione)

  Mrv2104 05262313052D          

 11 11  0  0  0  0            999 V2000
    0.2791   -0.0756    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5458   -0.0756    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8015   -0.8606    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1348   -1.3458    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.5306   -0.8606    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0297    0.5926    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    0.7657    0.5912    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4317    1.3458    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    1.5864    0.5032    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    1.3142   -1.1163    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5864   -1.1149    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  5  1  0  0  0  0
  1  7  2  0  0  0  0
  2  3  1  0  0  0  0
  2  6  1  0  0  0  0
  3  4  1  0  0  0  0
  3 11  2  0  0  0  0
  4  5  1  0  0  0  0
  5 10  2  0  0  0  0
  7  8  1  0  0  0  0
  7  9  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0337374

> <DATABASE_NAME>
NP-MRD

> <SMILES>
ClC1C(=O)NC(=O)C1=C(Cl)Cl

> <INCHI_IDENTIFIER>
InChI=1/C5H2Cl3NO2/c6-2-1(3(7)8)4(10)9-5(2)11/h2H,(H,9,10,11)

> <INCHI_KEY>
GUWJHDWPNSUUCW-UHFFFAOYNA-N

> <FORMULA>
C5H2Cl3NO2

> <MOLECULAR_WEIGHT>
214.43

> <EXACT_MASS>
212.9151114

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_ATOM_COUNT>
13

> <JCHEM_AVERAGE_POLARIZABILITY>
16.14712421144612

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
3-chloro-4-(dichloromethylidene)pyrrolidine-2,5-dione

> <JCHEM_LOGP>
0.85159787

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
7.838788660431931

> <JCHEM_PKA_STRONGEST_BASIC>
-5.88813567298479

> <JCHEM_POLAR_SURFACE_AREA>
46.17

> <JCHEM_REFRACTIVITY>
51.448100000000004

> <JCHEM_ROTATABLE_BOND_COUNT>
0

> <JCHEM_RULE_OF_FIVE>
1

> <JCHEM_TRADITIONAL_IUPAC>
3-chloro-4-(dichloromethylidene)pyrrolidine-2,5-dione

> <JCHEM_VEBER_RULE>
0

$$$$

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3D-SDF for NP0337374 (3-Chloro-4-(dichloromethylene)-2,5-pyrrolidinedione)
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PDB for NP0337374 (3-Chloro-4-(dichloromethylene)-2,5-pyrrolidinedione)
HEADER    PROTEIN                                 26-MAY-23   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   26-MAY-23         0                                  
HETATM    1  C   UNK     0       0.521  -0.141   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      -1.019  -0.141   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      -1.496  -1.606   0.000  0.00  0.00           C+0
HETATM    4  N   UNK     0      -0.252  -2.512   0.000  0.00  0.00           N+0
HETATM    5  C   UNK     0       0.990  -1.606   0.000  0.00  0.00           C+0
HETATM    6 Cl   UNK     0      -1.922   1.106   0.000  0.00  0.00          Cl+0
HETATM    7  C   UNK     0       1.429   1.104   0.000  0.00  0.00           C+0
HETATM    8 Cl   UNK     0       0.806   2.512   0.000  0.00  0.00          Cl+0
HETATM    9 Cl   UNK     0       2.961   0.939   0.000  0.00  0.00          Cl+0
HETATM   10  O   UNK     0       2.453  -2.084   0.000  0.00  0.00           O+0
HETATM   11  O   UNK     0      -2.961  -2.081   0.000  0.00  0.00           O+0
CONECT    1    2    5    7                                                  
CONECT    2    1    3    6                                                  
CONECT    3    2    4   11                                                  
CONECT    4    3    5                                                       
CONECT    5    1    4   10                                                  
CONECT    6    2                                                            
CONECT    7    1    8    9                                                  
CONECT    8    7                                                            
CONECT    9    7                                                            
CONECT   10    5                                                            
CONECT   11    3                                                            
MASTER        0    0    0    0    0    0    0    0   11    0   22    0
END

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3D PDB for NP0337374 (3-Chloro-4-(dichloromethylene)-2,5-pyrrolidinedione)
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SMILES for NP0337374 (3-Chloro-4-(dichloromethylene)-2,5-pyrrolidinedione)
ClC1C(=O)NC(=O)C1=C(Cl)Cl
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INCHI for NP0337374 (3-Chloro-4-(dichloromethylene)-2,5-pyrrolidinedione)
InChI=1/C5H2Cl3NO2/c6-2-1(3(7)8)4(10)9-5(2)11/h2H,(H,9,10,11)
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SynonymsNot Available
Chemical FormulaC5H2Cl3NO2
Average Mass214.4300 Da
Monoisotopic Mass212.91511 Da
IUPAC Name3-chloro-4-(dichloromethylidene)pyrrolidine-2,5-dione
Traditional Name3-chloro-4-(dichloromethylidene)pyrrolidine-2,5-dione
CAS Registry NumberNot Available
SMILES
ClC1C(=O)NC(=O)C1=C(Cl)Cl
InChI Identifier
InChI=1/C5H2Cl3NO2/c6-2-1(3(7)8)4(10)9-5(2)11/h2H,(H,9,10,11)
InChI KeyGUWJHDWPNSUUCW-UHFFFAOYNA-N
Experimental Spectra
Not Available
Predicted Spectra
Not Available
Chemical Shift Submissions
Not Available
Species
Species of OriginNot Available
Chemical Taxonomy
ClassificationNot classified
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
logP0.85ChemAxon
pKa (Strongest Acidic)7.84ChemAxon
pKa (Strongest Basic)-5.9ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count2ChemAxon
Hydrogen Donor Count1ChemAxon
Polar Surface Area46.17 ŲChemAxon
Rotatable Bond Count0ChemAxon
Refractivity51.45 m³·mol⁻¹ChemAxon
Polarizability16.15 ųChemAxon
Number of Rings1ChemAxon
BioavailabilityYesChemAxon
Rule of FiveYesChemAxon
Ghose FilterNoChemAxon
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 CompoundNot Available
PDB IDNot Available
ChEBI IDNot Available
Good Scents IDNot Available
References
General References