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Showing NP-Card for 1,2-dimethylnaphthalene (NP0192085)

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Record Information
Version2.0
Created at2022-09-04 09:12:48 UTC
Updated at2022-09-04 09:12:48 UTC
NP-MRD IDNP0192085
Secondary Accession NumbersNone
Natural Product Identification
Common Name1,2-dimethylnaphthalene
Description1,2-Dimethylnaphthalene, also known as 1,2-DMN, belongs to the class of organic compounds known as naphthalenes. Naphthalenes are compounds containing a naphthalene moiety, which consists of two fused benzene rings. 1,2-Dimethylnaphthalene is possibly neutral. 1,2-dimethylnaphthalene is found in Nelumbo lutea and Phaseolus vulgaris. 1,2-dimethylnaphthalene was first documented in 1998 (PMID: 10028198). A dimethylnaphthalene carrying methyl groups at positions 1 and 2 (PMID: 19147262).
Structure
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MOL3D MOLSDFPDBSMILESInChI

MOL for NP0192085 (1,2-dimethylnaphthalene)


  Mrv1533004261501562D          

 12 13  0  0  0  0            999 V2000
    0.0000   -1.6500    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
    2.1434   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -1.6500    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
  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
  3  4  1  0  0  0  0
  4  5  2  0  0  0  0
  5  6  1  0  0  0  0
  6  7  2  0  0  0  0
  7  8  1  0  0  0  0
  8  9  2  0  0  0  0
  9 10  1  0  0  0  0
  5 10  1  0  0  0  0
 10 11  2  0  0  0  0
  2 11  1  0  0  0  0
 11 12  1  0  0  0  0
M  END
Download

3D MOL for NP0192085 (1,2-dimethylnaphthalene)

     RDKit          3D

 24 25  0  0  0  0  0  0  0  0999 V2000
   -3.1156   -0.1506    0.1843 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6836   -0.4932    0.0669 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2400   -1.7883   -0.1313 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1025   -2.0942   -0.2393 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0182   -1.0579   -0.1435 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3740   -1.3095   -0.2448 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2839   -0.2786   -0.1495 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8693    1.0050    0.0457 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5403    1.2720    0.1478 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5995    0.2431    0.0542 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7477    0.5096    0.1571 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1426    1.9257    0.3694 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4061    0.7064   -0.4816 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4532   -0.0121    1.2163 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7091   -1.0223   -0.2216 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9775   -2.5591   -0.1997 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4652   -3.1075   -0.3951 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6597   -2.3403   -0.3992 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3408   -0.4795   -0.2291 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5636    1.8502    0.1264 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1872    2.2853    0.3031 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6956    2.5219   -0.4666 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6150    2.2941    1.2960 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2179    2.0798    0.4477 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  2  0
  3  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
 10 11  2  0
 11 12  1  0
 11  2  1  0
 10  5  1  0
  1 13  1  0
  1 14  1  0
  1 15  1  0
  3 16  1  0
  4 17  1  0
  6 18  1  0
  7 19  1  0
  8 20  1  0
  9 21  1  0
 12 22  1  0
 12 23  1  0
 12 24  1  0
M  END
Download

3D SDF for NP0192085 (1,2-dimethylnaphthalene)


  Mrv1533004261501562D          

 12 13  0  0  0  0            999 V2000
    0.0000   -1.6500    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
    2.1434   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -1.6500    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
  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
  3  4  1  0  0  0  0
  4  5  2  0  0  0  0
  5  6  1  0  0  0  0
  6  7  2  0  0  0  0
  7  8  1  0  0  0  0
  8  9  2  0  0  0  0
  9 10  1  0  0  0  0
  5 10  1  0  0  0  0
 10 11  2  0  0  0  0
  2 11  1  0  0  0  0
 11 12  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0192085

> <DATABASE_NAME>
NP-MRD

> <SMILES>
CC1=CC=C2C=CC=CC2=C1C

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

> <INCHI_KEY>
QNLZIZAQLLYXTC-UHFFFAOYSA-N

> <FORMULA>
C12H12

> <MOLECULAR_WEIGHT>
156.228

> <EXACT_MASS>
156.093900386

> <JCHEM_ACCEPTOR_COUNT>
0

> <JCHEM_ATOM_COUNT>
24

> <JCHEM_AVERAGE_POLARIZABILITY>
18.718231115952157

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
1,2-dimethylnaphthalene

> <ALOGPS_LOGP>
4.38

> <JCHEM_LOGP>
3.9895653513333333

> <ALOGPS_LOGS>
-4.58

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_POLAR_SURFACE_AREA>
0.0

> <JCHEM_REFRACTIVITY>
52.59060000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
0

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
4.07e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
1,2-dimethylnaphthalene

> <JCHEM_VEBER_RULE>
1

$$$$
Download

3D-SDF for NP0192085 (1,2-dimethylnaphthalene)

Download
PDB for NP0192085 (1,2-dimethylnaphthalene)
HEADER    PROTEIN                                 26-APR-15   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   26-APR-15         0                                  
HETATM    1  C   UNK     0       0.000  -3.080   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       1.334  -2.310   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       1.334  -0.770   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       2.667   0.000   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       4.001  -0.770   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       5.335   0.000   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       6.668  -0.770   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       6.668  -2.310   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       5.335  -3.080   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       4.001  -2.310   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       2.667  -3.080   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0       2.667  -4.620   0.000  0.00  0.00           C+0
CONECT    1    2                                                            
CONECT    2    1    3   11                                                  
CONECT    3    2    4                                                       
CONECT    4    3    5                                                       
CONECT    5    4    6   10                                                  
CONECT    6    5    7                                                       
CONECT    7    6    8                                                       
CONECT    8    7    9                                                       
CONECT    9    8   10                                                       
CONECT   10    9    5   11                                                  
CONECT   11   10    2   12                                                  
CONECT   12   11                                                            
MASTER        0    0    0    0    0    0    0    0   12    0   26    0
END

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3D PDB for NP0192085 (1,2-dimethylnaphthalene)
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SMILES for NP0192085 (1,2-dimethylnaphthalene)
CC1=CC=C2C=CC=CC2=C1C
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INCHI for NP0192085 (1,2-dimethylnaphthalene)
InChI=1S/C12H12/c1-9-7-8-11-5-3-4-6-12(11)10(9)2/h3-8H,1-2H3
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View in JSmol
Synonyms
ValueSource
1,2-DMNChEBI
Chemical FormulaC12H12
Average Mass156.2280 Da
Monoisotopic Mass156.09390 Da
IUPAC Name1,2-dimethylnaphthalene
Traditional Name1,2-dimethylnaphthalene
CAS Registry NumberNot Available
SMILES
CC1=CC=C2C=CC=CC2=C1C
InChI Identifier
InChI=1S/C12H12/c1-9-7-8-11-5-3-4-6-12(11)10(9)2/h3-8H,1-2H3
InChI KeyQNLZIZAQLLYXTC-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
Nelumbo luteaLOTUS Database
Phaseolus vulgarisLOTUS Database
Chemical Taxonomy
Description Belongs to the class of organic compounds known as naphthalenes. Naphthalenes are compounds containing a naphthalene moiety, which consists of two fused benzene rings.
KingdomOrganic compounds  
Super ClassBenzenoids  
ClassNaphthalenes  
Sub ClassNot Available
Direct ParentNaphthalenes  
Alternative Parents
Substituents
  • Naphthalene
    • 

  • Aromatic hydrocarbon
    • 

  • Polycyclic hydrocarbon
    • 

  • Unsaturated hydrocarbon
    • 

  • Hydrocarbon
    • 

  • Aromatic homopolycyclic compound
Molecular FrameworkAromatic homopolycyclic 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
logP4.38ALOGPS
logP3.99ChemAxon
logS-4.6ALOGPS
Physiological Charge0ChemAxon
Hydrogen Acceptor Count0ChemAxon
Hydrogen Donor Count0ChemAxon
Polar Surface Area0 ŲChemAxon
Rotatable Bond Count0ChemAxon
Refractivity52.59 m³·mol⁻¹ChemAxon
Polarizability18.72 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 IDC14329  
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem Compound11317  
PDB IDNot Available
ChEBI ID34052  
Good Scents IDNot Available
References
General References
  1. Kilanowicz A, Sapota A: Disposition and metabolism of 1,2-dimethylnaphthalene in rats. Int J Occup Med Environ Health. 1998;11(4):305-17. [PubMed:10028198  ] 
  2. Saiz E, Movilla J, Yebra L, Barata C, Calbet A: Lethal and sublethal effects of naphthalene and 1,2-dimethylnaphthalene on naupliar and adult stages of the marine cyclopoid copepod Oithona davisae. Environ Pollut. 2009 Apr;157(4):1219-26. doi: 10.1016/j.envpol.2008.12.011. Epub  2009 Jan 14. [PubMed:19147262  ] 
  3. LOTUS database [Link]