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Showing NP-Card for 2,5-Dihydro-2,4-dimethyloxazole (NP0335954)

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Record Information
Version2.0
Created at2024-09-11 04:02:05 UTC
Updated at2024-09-11 04:02:05 UTC
NP-MRD IDNP0335954
Secondary Accession NumbersNone
Natural Product Identification
Common Name2,5-Dihydro-2,4-dimethyloxazole
Description2,5-Dihydro-2,4-dimethyloxazole belongs to the class of organic compounds known as oxazolines. These are organic compounds containing 1,3-oxazoline, a five-membered ring with a nitrogen and an oxygen atoms at the 1- and 3-position, respectively. Additionally, it contains two double bonds. Based on a literature review very few articles have been published on 2,5-Dihydro-2,4-dimethyloxazole.
Structure
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MOLSDFPDBSMILESInChI

MOL for NP0335954 (2,5-Dihydro-2,4-dimethyloxazole)


  Mrv2104 05262306342D          

  7  7  0  0  0  0            999 V2000
    0.5678    1.9393    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
    1.2352    0.6294    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
    0.1553   -0.1553    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
    0.9803   -0.1553    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  4  1  1  0  0  0  0
  4  3  1  0  0  0  0
  5  2  1  0  0  0  0
  6  4  2  0  0  0  0
  6  5  1  0  0  0  0
  7  3  1  0  0  0  0
  7  5  1  0  0  0  0
M  END
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3D MOL for NP0335954 (2,5-Dihydro-2,4-dimethyloxazole)

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3D SDF for NP0335954 (2,5-Dihydro-2,4-dimethyloxazole)

  Mrv2104 05262306342D          

  7  7  0  0  0  0            999 V2000
    0.5678    1.9393    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
    1.2352    0.6294    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
    0.1553   -0.1553    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
    0.9803   -0.1553    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  4  1  1  0  0  0  0
  4  3  1  0  0  0  0
  5  2  1  0  0  0  0
  6  4  2  0  0  0  0
  6  5  1  0  0  0  0
  7  3  1  0  0  0  0
  7  5  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0335954

> <DATABASE_NAME>
NP-MRD

> <SMILES>
CC1OCC(C)=N1

> <INCHI_IDENTIFIER>
InChI=1/C5H9NO/c1-4-3-7-5(2)6-4/h5H,3H2,1-2H3

> <INCHI_KEY>
XHHACWPFKDHDGD-UHFFFAOYNA-N

> <FORMULA>
C5H9NO

> <MOLECULAR_WEIGHT>
99.133

> <EXACT_MASS>
99.068413914

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_ATOM_COUNT>
16

> <JCHEM_AVERAGE_POLARIZABILITY>
10.866546664897186

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
2,4-dimethyl-2,5-dihydro-1,3-oxazole

> <JCHEM_LOGP>
0.3366047276666667

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_BASIC>
2.391938686329832

> <JCHEM_POLAR_SURFACE_AREA>
21.59

> <JCHEM_REFRACTIVITY>
27.284799999999997

> <JCHEM_ROTATABLE_BOND_COUNT>
0

> <JCHEM_RULE_OF_FIVE>
1

> <JCHEM_TRADITIONAL_IUPAC>
2,4-dimethyl-3-oxazoline

> <JCHEM_VEBER_RULE>
1

$$$$

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3D-SDF for NP0335954 (2,5-Dihydro-2,4-dimethyloxazole)
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PDB for NP0335954 (2,5-Dihydro-2,4-dimethyloxazole)
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       1.060   3.620   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       2.306   1.175   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       1.060   2.080   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  N   UNK     0      -0.186   1.175   0.000  0.00  0.00           N+0
HETATM    7  O   UNK     0       1.830  -0.290   0.000  0.00  0.00           O+0
CONECT    1    4                                                            
CONECT    2    5                                                            
CONECT    3    4    7                                                       
CONECT    4    1    3    6                                                  
CONECT    5    2    6    7                                                  
CONECT    6    4    5                                                       
CONECT    7    3    5                                                       
MASTER        0    0    0    0    0    0    0    0    7    0   14    0
END

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3D PDB for NP0335954 (2,5-Dihydro-2,4-dimethyloxazole)
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SMILES for NP0335954 (2,5-Dihydro-2,4-dimethyloxazole)
CC1OCC(C)=N1
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INCHI for NP0335954 (2,5-Dihydro-2,4-dimethyloxazole)
InChI=1/C5H9NO/c1-4-3-7-5(2)6-4/h5H,3H2,1-2H3
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SynonymsNot Available
Chemical FormulaC5H9NO
Average Mass99.1330 Da
Monoisotopic Mass99.06841 Da
IUPAC Name2,4-dimethyl-2,5-dihydro-1,3-oxazole
Traditional Name2,4-dimethyl-3-oxazoline
CAS Registry NumberNot Available
SMILES
CC1OCC(C)=N1
InChI Identifier
InChI=1/C5H9NO/c1-4-3-7-5(2)6-4/h5H,3H2,1-2H3
InChI KeyXHHACWPFKDHDGD-UHFFFAOYNA-N
Experimental Spectra
Not Available
Predicted Spectra
Not Available
Chemical Shift Submissions
Not Available
Species
Species of OriginNot Available
Chemical Taxonomy
DescriptionThis compound belongs to the class of organic compounds known as oxazolines. These are organic compounds containing 1,3-oxazoline, a five-membered ring with a nitrogen and an oxygen atoms at the 1- and 3-position, respectively. Additionally, it contains two double bonds.
KingdomOrganic compounds  
Super ClassOrganoheterocyclic compounds  
ClassAzolines  
Sub ClassOxazolines  
Direct ParentOxazolines  
Alternative Parents
Substituents
  • Oxazoline
    • 

  • Ketimine
    • 

  • Oxacycle
    • 

  • 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
    • 

  • Imine
    • 

  • Aliphatic heteromonocyclic compound
Molecular FrameworkAliphatic 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
logP0.34ChemAxon
pKa (Strongest Basic)2.39ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count2ChemAxon
Hydrogen Donor Count0ChemAxon
Polar Surface Area21.59 ŲChemAxon
Rotatable Bond Count0ChemAxon
Refractivity27.28 m³·mol⁻¹ChemAxon
Polarizability10.87 ųChemAxon
Number of Rings1ChemAxon
BioavailabilityYesChemAxon
Rule of FiveYesChemAxon
Ghose FilterNoChemAxon
Veber's RuleYesChemAxon
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 ReferencesNot Available