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Showing NP-Card for 1,4-Dimethyl-azulene (NP0082241)

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Record Information
Version2.0
Created at2022-04-29 03:17:09 UTC
Updated at2022-04-29 03:17:09 UTC
NP-MRD IDNP0082241
Secondary Accession NumbersNone
Natural Product Identification
Common Name1,4-Dimethyl-azulene
Description1,4-Dimethylazulene belongs to the class of organic compounds known as azulenes. These are polycyclic aromatic compounds containing the azulene skeleton, which consists of the cyclopentadiene ring fused to a cycloheptadiene ring. 1,4-Dimethyl-azulene is found in Calypogeia azurea and Thapsia garganica. 1,4-Dimethylazulene is possibly neutral.
Structure
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MOL3D MOLSDFPDBSMILESInChI

MOL for NP0082241 (1,4-Dimethyl-azulene)


  Mrv1533004231523232D          

 12 13  0  0  0  0            999 V2000
    3.1690    1.5257    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3526    0.7214    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1569    0.5378    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5149   -0.2055    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1569   -0.9488    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3526   -1.1324    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7076   -0.6180    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9230   -0.8729    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6680   -1.6576    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4380   -0.2055    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9230    0.4619    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7076    0.2070    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
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  7  1  0  0  0  0
  7  8  2  0  0  0  0
  8  9  1  0  0  0  0
  8 10  1  0  0  0  0
 10 11  2  0  0  0  0
 11 12  1  0  0  0  0
  2 12  2  0  0  0  0
  7 12  1  0  0  0  0
M  END
Download

3D MOL for NP0082241 (1,4-Dimethyl-azulene)

     RDKit          3D

 24 25  0  0  0  0  0  0  0  0999 V2000
    3.3659    0.1984   -0.2202 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9896   -0.3736   -0.0787 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6771   -1.7085    0.0730 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2937   -1.8774    0.1749 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3171   -0.6423    0.0900 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6792   -0.4296    0.1527 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5506   -1.6199    0.3210 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3347    0.7808    0.0759 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8046    2.0287   -0.0800 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4740    2.4413   -0.1917 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6754    1.6604   -0.1995 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7926    0.3003   -0.0718 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6294    0.7974    0.6672 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0925   -0.6091   -0.3508 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4367    0.8394   -1.1323 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4297   -2.5110    0.1063 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2509   -2.8130    0.3012 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2545   -2.2370    1.2069 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4389   -2.2163   -0.6297 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5936   -1.3149    0.3700 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4132    0.7540    0.1472 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5348    2.8254   -0.1240 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3377    3.5222   -0.2841 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6014    2.2043   -0.3236 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2 12  2  0
 12 11  1  0
 11 10  2  0
 10  9  1  0
  9  8  2  0
  8  6  1  0
  6  7  1  0
  6  5  2  0
  5  4  1  0
  4  3  2  0
  3  2  1  0
  5 12  1  0
  1 13  1  0
  1 14  1  0
  1 15  1  0
 11 24  1  0
 10 23  1  0
  9 22  1  0
  8 21  1  0
  7 18  1  0
  7 19  1  0
  7 20  1  0
  4 17  1  0
  3 16  1  0
M  END
Download

3D SDF for NP0082241 (1,4-Dimethyl-azulene)


  Mrv1533004231523232D          

 12 13  0  0  0  0            999 V2000
    3.1690    1.5257    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3526    0.7214    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1569    0.5378    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5149   -0.2055    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1569   -0.9488    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3526   -1.1324    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7076   -0.6180    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9230   -0.8729    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6680   -1.6576    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4380   -0.2055    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9230    0.4619    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7076    0.2070    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
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  7  1  0  0  0  0
  7  8  2  0  0  0  0
  8  9  1  0  0  0  0
  8 10  1  0  0  0  0
 10 11  2  0  0  0  0
 11 12  1  0  0  0  0
  2 12  2  0  0  0  0
  7 12  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0082241

> <DATABASE_NAME>
NP-MRD

> <SMILES>
CC1=C2C=CC=CC(C)=C2C=C1

> <INCHI_IDENTIFIER>
InChI=1S/C12H12/c1-9-5-3-4-6-11-10(2)7-8-12(9)11/h3-8H,1-2H3

> <INCHI_KEY>
FKBGSRCZHMNHGG-UHFFFAOYSA-N

> <FORMULA>
C12H12

> <MOLECULAR_WEIGHT>
156.228

> <EXACT_MASS>
156.093900386

> <JCHEM_ACCEPTOR_COUNT>
0

> <JCHEM_ATOM_COUNT>
24

> <JCHEM_AVERAGE_POLARIZABILITY>
18.901252383703394

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
1,4-dimethylazulene

> <ALOGPS_LOGP>
4.26

> <JCHEM_LOGP>
3.9895653513333333

> <ALOGPS_LOGS>
-2.49

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_POLAR_SURFACE_AREA>
0.0

> <JCHEM_REFRACTIVITY>
52.5906

> <JCHEM_ROTATABLE_BOND_COUNT>
0

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
5.02e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
1,4-dimethylazulene

> <JCHEM_VEBER_RULE>
1

$$$$
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3D-SDF for NP0082241 (1,4-Dimethyl-azulene)

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PDB for NP0082241 (1,4-Dimethyl-azulene)
HEADER    PROTEIN                                 23-APR-15   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   23-APR-15         0                                  
HETATM    1  C   UNK     0       5.916   2.848   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       6.258   1.347   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       7.760   1.004   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       8.428  -0.384   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       7.760  -1.771   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       6.258  -2.114   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       5.054  -1.154   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       3.590  -1.629   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       3.114  -3.094   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       2.684  -0.384   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       3.590   0.862   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0       5.054   0.386   0.000  0.00  0.00           C+0
CONECT    1    2                                                            
CONECT    2    1    3   12                                                  
CONECT    3    2    4                                                       
CONECT    4    3    5                                                       
CONECT    5    4    6                                                       
CONECT    6    5    7                                                       
CONECT    7    6    8   12                                                  
CONECT    8    7    9   10                                                  
CONECT    9    8                                                            
CONECT   10    8   11                                                       
CONECT   11   10   12                                                       
CONECT   12   11    2    7                                                  
MASTER        0    0    0    0    0    0    0    0   12    0   26    0
END

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3D PDB for NP0082241 (1,4-Dimethyl-azulene)
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SMILES for NP0082241 (1,4-Dimethyl-azulene)
CC1=C2C=CC=CC(C)=C2C=C1
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INCHI for NP0082241 (1,4-Dimethyl-azulene)
InChI=1S/C12H12/c1-9-5-3-4-6-11-10(2)7-8-12(9)11/h3-8H,1-2H3
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View in JSmol
SynonymsNot Available
Chemical FormulaC12H12
Average Mass156.2280 Da
Monoisotopic Mass156.09390 Da
IUPAC Name1,4-dimethylazulene
Traditional Name1,4-dimethylazulene
CAS Registry NumberNot Available
SMILES
CC1=C2C=CC=CC(C)=C2C=C1
InChI Identifier
InChI=1S/C12H12/c1-9-5-3-4-6-11-10(2)7-8-12(9)11/h3-8H,1-2H3
InChI KeyFKBGSRCZHMNHGG-UHFFFAOYSA-N
Experimental Spectra
Not Available
Predicted Spectra
Spectrum TypeDescriptionDepositor IDDepositor OrganizationDepositorDeposition DateView
1D NMR13C NMR Spectrum (1D, 25 MHz, D2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR1H NMR Spectrum (1D, 100 MHz, D2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR13C NMR Spectrum (1D, 252 MHz, D2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR1H NMR Spectrum (1D, 1000 MHz, D2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR13C NMR Spectrum (1D, 50 MHz, D2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR1H NMR Spectrum (1D, 200 MHz, D2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR13C NMR Spectrum (1D, 75 MHz, D2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR1H NMR Spectrum (1D, 300 MHz, D2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR13C NMR Spectrum (1D, 101 MHz, D2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR1H NMR Spectrum (1D, 400 MHz, D2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR13C NMR Spectrum (1D, 126 MHz, D2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR1H NMR Spectrum (1D, 500 MHz, D2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR13C NMR Spectrum (1D, 151 MHz, D2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR1H NMR Spectrum (1D, 600 MHz, D2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR13C NMR Spectrum (1D, 176 MHz, D2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR1H NMR Spectrum (1D, 700 MHz, D2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR13C NMR Spectrum (1D, 201 MHz, D2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR1H NMR Spectrum (1D, 800 MHz, D2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR13C NMR Spectrum (1D, 226 MHz, D2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR1H NMR Spectrum (1D, 900 MHz, D2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
Chemical Shift Submissions
Not Available
Species
Species of Origin
Species NameSourceReference
Calypogeia azureaPlant
Thapsia garganicaLOTUS Database
Chemical Taxonomy
Description Belongs to the class of organic compounds known as azulenes. These are polycyclic aromatic compounds containing the azulene skeleton, which consists of the cyclopentadiene ring fused to a cycloheptadiene ring.
KingdomOrganic compounds  
Super ClassHydrocarbons  
ClassUnsaturated hydrocarbons  
Sub ClassOlefins  
Direct ParentAzulenes  
Alternative Parents
Substituents
  • Azulene
    • 

  • Aromatic hydrocarbon
    • 

  • Polycyclic hydrocarbon
    • 

  • Aromatic homopolycyclic compound
Molecular FrameworkAromatic homopolycyclic 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
logP4.26ALOGPS
logP3.99ChemAxon
logS-2.5ALOGPS
Physiological Charge0ChemAxon
Hydrogen Acceptor Count0ChemAxon
Hydrogen Donor Count0ChemAxon
Polar Surface Area0 ŲChemAxon
Rotatable Bond Count0ChemAxon
Refractivity52.59 m³·mol⁻¹ChemAxon
Polarizability18.9 ųChemAxon
Number of Rings2ChemAxon
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 Compound6429347  
PDB IDNot Available
ChEBI IDNot Available
Good Scents IDNot Available
References
General ReferencesNot Available