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Showing NP-Card for 1-methyl-2-ethenyl benzene (NP0273501)

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Record Information
Version2.0
Created at2022-09-08 20:34:23 UTC
Updated at2022-09-08 20:34:23 UTC
NP-MRD IDNP0273501
Secondary Accession NumbersNone
Natural Product Identification
Common Name1-methyl-2-ethenyl benzene
Description1-Methyl-2-(prop-1-en-2-yl)benzene belongs to the class of organic compounds known as phenylpropenes. Phenylpropenes are compounds containing a phenylpropene moiety, which consists of a propene substituent bound to a phenyl group. 1-methyl-2-ethenyl benzene is found in Chrysanthemum morifolium. 1-Methyl-2-(prop-1-en-2-yl)benzene is possibly neutral.
Structure
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MOL3D MOLSDFPDBSMILESInChI

MOL for NP0273501 (1-methyl-2-ethenyl benzene)


  Mrv0541 01301517052D          

 10 10  0  0  0  0            999 V2000
    0.0000    2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  5  4  2  0  0  0  0
  6  4  1  0  0  0  0
  7  5  1  0  0  0  0
  8  1  2  0  0  0  0
  8  2  1  0  0  0  0
  9  3  1  0  0  0  0
  9  6  2  0  0  0  0
 10  7  2  0  0  0  0
 10  8  1  0  0  0  0
 10  9  1  0  0  0  0
M  END
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3D MOL for NP0273501 (1-methyl-2-ethenyl benzene)

     RDKit          3D

 22 22  0  0  0  0  0  0  0  0999 V2000
   -2.1574   -1.2542    0.6210 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4754   -0.2715    0.0640 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2241    0.8617   -0.5086 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0365   -0.3731   -0.0072 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4859   -1.6733   -0.1555 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8400   -1.8825   -0.2135 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7402   -0.8453   -0.1309 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2335    0.4227    0.0139 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8475    0.6718    0.0776 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3711    2.0689    0.2642 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6471   -2.0852    1.0434 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2311   -1.2290    0.6555 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0390    0.4194   -1.1829 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7286    1.5075    0.2449 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6253    1.4677   -1.1973 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1872   -2.5388   -0.2326 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2140   -2.9111   -0.3295 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8084   -0.9702   -0.1729 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8824    1.2729    0.0839 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5709    2.1317    0.8284 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3003    2.6531   -0.6574 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1995    2.5568    0.8916 H   0  0  0  0  0  0  0  0  0  0  0  0
  3  2  1  0
  2  1  2  3
  2  4  1  0
  4  5  2  0
  5  6  1  0
  6  7  2  0
  7  8  1  0
  8  9  2  0
  9 10  1  0
  9  4  1  0
  3 13  1  0
  3 14  1  0
  3 15  1  0
  1 11  1  0
  1 12  1  0
  5 16  1  0
  6 17  1  0
  7 18  1  0
  8 19  1  0
 10 20  1  0
 10 21  1  0
 10 22  1  0
M  END
Download

3D SDF for NP0273501 (1-methyl-2-ethenyl benzene)


  Mrv0541 01301517052D          

 10 10  0  0  0  0            999 V2000
    0.0000    2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  5  4  2  0  0  0  0
  6  4  1  0  0  0  0
  7  5  1  0  0  0  0
  8  1  2  0  0  0  0
  8  2  1  0  0  0  0
  9  3  1  0  0  0  0
  9  6  2  0  0  0  0
 10  7  2  0  0  0  0
 10  8  1  0  0  0  0
 10  9  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0273501

> <DATABASE_NAME>
NP-MRD

> <SMILES>
CC(=C)C1=CC=CC=C1C

> <INCHI_IDENTIFIER>
InChI=1S/C10H12/c1-8(2)10-7-5-4-6-9(10)3/h4-7H,1H2,2-3H3

> <INCHI_KEY>
OGMSGZZPTQNTIK-UHFFFAOYSA-N

> <FORMULA>
C10H12

> <MOLECULAR_WEIGHT>
132.206

> <EXACT_MASS>
132.093900386

> <JCHEM_ACCEPTOR_COUNT>
0

> <JCHEM_ATOM_COUNT>
22

> <JCHEM_AVERAGE_POLARIZABILITY>
16.065041922951192

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
1-methyl-2-(prop-1-en-2-yl)benzene

> <ALOGPS_LOGP>
3.79

> <JCHEM_LOGP>
3.522763878333333

> <ALOGPS_LOGS>
-2.91

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_POLAR_SURFACE_AREA>
0.0

> <JCHEM_REFRACTIVITY>
45.0675

> <JCHEM_ROTATABLE_BOND_COUNT>
1

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.63e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
1-methyl-2-ethenyl benzene

> <JCHEM_VEBER_RULE>
1

$$$$
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3D-SDF for NP0273501 (1-methyl-2-ethenyl benzene)

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PDB for NP0273501 (1-methyl-2-ethenyl benzene)
HEADER    PROTEIN                                 30-JAN-15   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   30-JAN-15         0                                  
HETATM    1  C   UNK     0       0.000   4.620   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       2.667   4.620   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      -1.334   2.310   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       1.334  -0.770   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       2.667   0.000   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      -0.000   0.000   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       2.667   1.540   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       1.334   3.850   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       0.000   1.540   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       1.334   2.310   0.000  0.00  0.00           C+0
CONECT    1    8                                                            
CONECT    2    8                                                            
CONECT    3    9                                                            
CONECT    4    5    6                                                       
CONECT    5    4    7                                                       
CONECT    6    4    9                                                       
CONECT    7    5   10                                                       
CONECT    8    1    2   10                                                  
CONECT    9    3    6   10                                                  
CONECT   10    7    8    9                                                  
MASTER        0    0    0    0    0    0    0    0   10    0   20    0
END

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3D PDB for NP0273501 (1-methyl-2-ethenyl benzene)
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SMILES for NP0273501 (1-methyl-2-ethenyl benzene)
CC(=C)C1=CC=CC=C1C
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INCHI for NP0273501 (1-methyl-2-ethenyl benzene)
InChI=1S/C10H12/c1-8(2)10-7-5-4-6-9(10)3/h4-7H,1H2,2-3H3
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View in JSmol
SynonymsNot Available
Chemical FormulaC10H12
Average Mass132.2060 Da
Monoisotopic Mass132.09390 Da
IUPAC Name1-methyl-2-(prop-1-en-2-yl)benzene
Traditional Name1-methyl-2-ethenyl benzene
CAS Registry NumberNot Available
SMILES
CC(=C)C1=CC=CC=C1C
InChI Identifier
InChI=1S/C10H12/c1-8(2)10-7-5-4-6-9(10)3/h4-7H,1H2,2-3H3
InChI KeyOGMSGZZPTQNTIK-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 Origin
Species NameSourceReference
Chrysanthemum morifoliumLOTUS Database
Chemical Taxonomy
Description Belongs to the class of organic compounds known as phenylpropenes. Phenylpropenes are compounds containing a phenylpropene moiety, which consists of a propene substituent bound to a phenyl group.
KingdomOrganic compounds  
Super ClassBenzenoids  
ClassBenzene and substituted derivatives  
Sub ClassPhenylpropenes  
Direct ParentPhenylpropenes  
Alternative Parents
Substituents
  • Phenylpropene
    • 

  • Styrene
    • 

  • Toluene
    • 

  • Aromatic hydrocarbon
    • 

  • Branched unsaturated hydrocarbon
    • 

  • Cyclic olefin
    • 

  • Unsaturated hydrocarbon
    • 

  • Olefin
    • 

  • Hydrocarbon
    • 

  • Aromatic homomonocyclic compound
Molecular FrameworkAromatic 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
logP3.79ALOGPS
logP3.52ChemAxon
logS-2.9ALOGPS
Physiological Charge0ChemAxon
Hydrogen Acceptor Count0ChemAxon
Hydrogen Donor Count0ChemAxon
Polar Surface Area0 ŲChemAxon
Rotatable Bond Count1ChemAxon
Refractivity45.07 m³·mol⁻¹ChemAxon
Polarizability16.07 ųChemAxon
Number of Rings1ChemAxon
BioavailabilityYesChemAxon
Rule of FiveYesChemAxon
Ghose FilterNoChemAxon
Veber's RuleYesChemAxon
MDDR-like RuleNoChemAxon
HMDB IDHMDB0062142  
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 Compound81886  
PDB IDNot Available
ChEBI IDNot Available
Good Scents IDNot Available
References
General References
  1. LOTUS database [Link]