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Showing NP-Card for Hydantoin (NP0338614)

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Record Information
Version2.0
Created at2024-09-11 16:24:22 UTC
Updated at2024-09-11 16:24:23 UTC
NP-MRD IDNP0338614
Secondary Accession NumbersNone
Natural Product Identification
Common NameHydantoin
DescriptionNot Available
Structure
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MOLSDFPDBSMILESInChI

MOL for NP0338614 (Hydantoin)


  Mrv0541 02241221452D          

  7  7  0  0  0  0            999 V2000
   -0.7336    0.5055    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6955    0.5055    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7336   -0.3193    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3151    1.0909    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.6955   -0.3193    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0190   -0.7336    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.4101   -0.7336    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
  1  4  2  0  0  0  0
  2  5  1  0  0  0  0
  3  6  1  0  0  0  0
  5  7  2  0  0  0  0
  5  6  1  0  0  0  0
M  END
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3D MOL for NP0338614 (Hydantoin)

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3D SDF for NP0338614 (Hydantoin)

  Mrv0541 02241221452D          

  7  7  0  0  0  0            999 V2000
   -0.7336    0.5055    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6955    0.5055    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7336   -0.3193    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3151    1.0909    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.6955   -0.3193    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0190   -0.7336    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.4101   -0.7336    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
  1  4  2  0  0  0  0
  2  5  1  0  0  0  0
  3  6  1  0  0  0  0
  5  7  2  0  0  0  0
  5  6  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0338614

> <DATABASE_NAME>
NP-MRD

> <SMILES>
O=C1CNC(=O)N1

> <INCHI_IDENTIFIER>
InChI=1S/C3H4N2O2/c6-2-1-4-3(7)5-2/h1H2,(H2,4,5,6,7)

> <INCHI_KEY>
WJRBRSLFGCUECM-UHFFFAOYSA-N

> <FORMULA>
C3H4N2O2

> <MOLECULAR_WEIGHT>
100.0761

> <EXACT_MASS>
100.027277382

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_AVERAGE_POLARIZABILITY>
8.21974966978361

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
imidazolidine-2,4-dione

> <ALOGPS_LOGP>
-1.47

> <JCHEM_LOGP>
-1.4502204676666666

> <ALOGPS_LOGS>
-0.44

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
14.860764571723223

> <JCHEM_PKA_STRONGEST_ACIDIC>
9.678378016311395

> <JCHEM_PKA_STRONGEST_BASIC>
-8.670979225740245

> <JCHEM_POLAR_SURFACE_AREA>
58.2

> <JCHEM_REFRACTIVITY>
21.046100000000003

> <JCHEM_ROTATABLE_BOND_COUNT>
0

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
3.68e+01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
hydantoin

> <JCHEM_VEBER_RULE>
0

$$$$

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3D-SDF for NP0338614 (Hydantoin)
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PDB for NP0338614 (Hydantoin)
HEADER    PROTEIN                                 24-FEB-12   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   24-FEB-12         0                                  
HETATM    1  C   UNK     0      -1.369   0.944   0.000  0.00  0.00           C+0
HETATM    2  N   UNK     0       1.298   0.944   0.000  0.00  0.00           N+0
HETATM    3  C   UNK     0      -1.369  -0.596   0.000  0.00  0.00           C+0
HETATM    4  O   UNK     0      -2.455   2.036   0.000  0.00  0.00           O+0
HETATM    5  C   UNK     0       1.298  -0.596   0.000  0.00  0.00           C+0
HETATM    6  N   UNK     0      -0.035  -1.369   0.000  0.00  0.00           N+0
HETATM    7  O   UNK     0       2.632  -1.369   0.000  0.00  0.00           O+0
CONECT    1    2    3    4                                                  
CONECT    2    1    5                                                       
CONECT    3    1    6                                                       
CONECT    4    1                                                            
CONECT    5    2    7    6                                                  
CONECT    6    3    5                                                       
CONECT    7    5                                                            
MASTER        0    0    0    0    0    0    0    0    7    0   14    0
END

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3D PDB for NP0338614 (Hydantoin)
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SMILES for NP0338614 (Hydantoin)
O=C1CNC(=O)N1
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INCHI for NP0338614 (Hydantoin)
InChI=1S/C3H4N2O2/c6-2-1-4-3(7)5-2/h1H2,(H2,4,5,6,7)
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Synonyms
ValueSource
2,4(3H,5H)-ImidazoledioneChEBI
2,4-ImidazolidinedioneChEBI
GlycolylureaChEBI
Imidazole-2,4(3H,5H)-dioneChEBI
Imidazolidine-2,4-dioneMeSH
Chemical FormulaC3H4N2O2
Average Mass100.0761 Da
Monoisotopic Mass100.02728 Da
IUPAC Nameimidazolidine-2,4-dione
Traditional Namehydantoin
CAS Registry NumberNot Available
SMILES
O=C1CNC(=O)N1
InChI Identifier
InChI=1S/C3H4N2O2/c6-2-1-4-3(7)5-2/h1H2,(H2,4,5,6,7)
InChI KeyWJRBRSLFGCUECM-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 imidazoles. Imidazoles are compounds containing an imidazole ring, which is an aromatic five-member ring with two nitrogen atoms at positions 1 and 3, and three carbon atoms.
KingdomOrganic compounds  
Super ClassOrganoheterocyclic compounds  
ClassAzoles  
Sub ClassImidazoles  
Direct ParentImidazoles  
Alternative Parents
Substituents
  • Imidazole
    • 

  • Azacycle
    • 

  • Organic 1,3-dipolar compound
    • 

  • Propargyl-type 1,3-dipolar organic compound
    • 

  • Organic nitrogen compound
    • 

  • Organic oxygen compound
    • 

  • Organopnictogen compound
    • 

  • Hydrocarbon derivative
    • 

  • Organooxygen compound
    • 

  • Organonitrogen compound
    • 

  • Aliphatic heteromonocyclic compound
Molecular FrameworkAliphatic heteromonocyclic compounds
External Descriptors
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-1.5ALOGPS
logP-1.5ChemAxon
logS-0.44ALOGPS
pKa (Strongest Acidic)9.68ChemAxon
pKa (Strongest Basic)-8.7ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count2ChemAxon
Hydrogen Donor Count2ChemAxon
Polar Surface Area58.2 ŲChemAxon
Rotatable Bond Count0ChemAxon
Refractivity21.05 m³·mol⁻¹ChemAxon
Polarizability8.22 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 IDFDB004274  
KNApSAcK IDNot Available
Chemspider IDNot Available
KEGG Compound IDC05146  
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkHydantoin  
METLIN IDNot Available
PubChem CompoundNot Available
PDB IDNot Available
ChEBI ID27612  
Good Scents IDNot Available
References
General ReferencesNot Available