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Showing NP-Card for 4-Methyl-2-pyrroline (NP0335828)

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Record Information
Version2.0
Created at2024-09-11 03:26:10 UTC
Updated at2024-09-11 03:26:11 UTC
NP-MRD IDNP0335828
Secondary Accession NumbersNone
Natural Product Identification
Common Name4-Methyl-2-pyrroline
Description Based on a literature review very few articles have been published on 4-Methyl-2-pyrroline.
Structure
Thumb
MOLSDFPDBSMILESInChI

MOL for NP0335828 (4-Methyl-2-pyrroline)


  Mrv2104 05262305582D          

  6  6  0  0  0  0            999 V2000
   -0.9484   -0.7837    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2881   -0.2885    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2881    0.5361    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5357    0.7837    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.9484    0.1234    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5357   -0.5361    0.0000 C   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  6  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
M  END
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3D MOL for NP0335828 (4-Methyl-2-pyrroline)

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3D SDF for NP0335828 (4-Methyl-2-pyrroline)

  Mrv2104 05262305582D          

  6  6  0  0  0  0            999 V2000
   -0.9484   -0.7837    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2881   -0.2885    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2881    0.5361    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5357    0.7837    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.9484    0.1234    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5357   -0.5361    0.0000 C   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  6  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
M  END
> <DATABASE_ID>
NP0335828

> <DATABASE_NAME>
NP-MRD

> <SMILES>
CC1CNC=C1

> <INCHI_IDENTIFIER>
InChI=1/C5H9N/c1-5-2-3-6-4-5/h2-3,5-6H,4H2,1H3

> <INCHI_KEY>
VLBGIFUKQYTZCN-UHFFFAOYNA-N

> <FORMULA>
C5H9N

> <MOLECULAR_WEIGHT>
83.134

> <EXACT_MASS>
83.073499294

> <JCHEM_ACCEPTOR_COUNT>
1

> <JCHEM_ATOM_COUNT>
15

> <JCHEM_AVERAGE_POLARIZABILITY>
9.745782889756931

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
3-methyl-2,3-dihydro-1H-pyrrole

> <JCHEM_LOGP>
0.5898708663333332

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA_STRONGEST_BASIC>
10.397499334752975

> <JCHEM_POLAR_SURFACE_AREA>
12.03

> <JCHEM_REFRACTIVITY>
26.799100000000003

> <JCHEM_ROTATABLE_BOND_COUNT>
0

> <JCHEM_RULE_OF_FIVE>
1

> <JCHEM_TRADITIONAL_IUPAC>
3-methyl-2,3-dihydro-1H-pyrrole

> <JCHEM_VEBER_RULE>
1

$$$$

Download
3D-SDF for NP0335828 (4-Methyl-2-pyrroline)
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PDB for NP0335828 (4-Methyl-2-pyrroline)
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      -1.770  -1.463   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      -0.538  -0.539   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      -0.538   1.001   0.000  0.00  0.00           C+0
HETATM    4  N   UNK     0       1.000   1.463   0.000  0.00  0.00           N+0
HETATM    5  C   UNK     0       1.770   0.230   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       1.000  -1.001   0.000  0.00  0.00           C+0
CONECT    1    2                                                            
CONECT    2    1    3    6                                                  
CONECT    3    2    4                                                       
CONECT    4    3    5                                                       
CONECT    5    4    6                                                       
CONECT    6    2    5                                                       
MASTER        0    0    0    0    0    0    0    0    6    0   12    0
END

Download
3D PDB for NP0335828 (4-Methyl-2-pyrroline)
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SMILES for NP0335828 (4-Methyl-2-pyrroline)
CC1CNC=C1
Download
INCHI for NP0335828 (4-Methyl-2-pyrroline)
InChI=1/C5H9N/c1-5-2-3-6-4-5/h2-3,5-6H,4H2,1H3
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View in JSmol
SynonymsNot Available
Chemical FormulaC5H9N
Average Mass83.1340 Da
Monoisotopic Mass83.07350 Da
IUPAC Name3-methyl-2,3-dihydro-1H-pyrrole
Traditional Name3-methyl-2,3-dihydro-1H-pyrrole
CAS Registry NumberNot Available
SMILES
CC1CNC=C1
InChI Identifier
InChI=1/C5H9N/c1-5-2-3-6-4-5/h2-3,5-6H,4H2,1H3
InChI KeyVLBGIFUKQYTZCN-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
logP0.59ChemAxon
pKa (Strongest Basic)10.4ChemAxon
Physiological Charge1ChemAxon
Hydrogen Acceptor Count1ChemAxon
Hydrogen Donor Count1ChemAxon
Polar Surface Area12.03 ŲChemAxon
Rotatable Bond Count0ChemAxon
Refractivity26.8 m³·mol⁻¹ChemAxon
Polarizability9.75 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