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Showing NP-Card for 1-[(2,5-Dimethylphenyl)azo]-2-naphthalenol (NP0336574)

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Record Information
Version2.0
Created at2024-09-11 06:55:31 UTC
Updated at2024-09-11 06:55:31 UTC
NP-MRD IDNP0336574
Secondary Accession NumbersNone
Natural Product Identification
Common Name1-[(2,5-Dimethylphenyl)azo]-2-naphthalenol
Description1-[(2,5-Dimethylphenyl)azo]-2-naphthalenol, also known as 1-(2,5-xylylazo)-2-naphthol, belongs to the class of organic compounds known as naphthols and derivatives. These are naphthalene derivatives carrying one or more hydroxyl (-OH) groups at any ring position. 1-[(2,5-Dimethylphenyl)azo]-2-naphthalenol is an extremely weak basic (essentially neutral) compound (based on its pKa).
Structure
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MOLSDFPDBSMILESInChI

MOL for NP0336574 (1-[(2,5-Dimethylphenyl)azo]-2-naphthalenol)


  Mrv0541 05061306462D          

 21 23  0  0  0  0            999 V2000
    3.5724    6.1875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    4.5375    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    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
    0.0000    2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434    6.1875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    5.7750    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
    2.1434    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579    4.9500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579    5.7750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    4.9500    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    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434    4.5375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434    2.0625    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
    2.1434    3.7125    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    3.3000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579    2.4750    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  4  3  2  0  0  0  0
  5  3  1  0  0  0  0
  6  4  1  0  0  0  0
  8  7  2  0  0  0  0
 10  9  2  0  0  0  0
 12  1  1  0  0  0  0
 12  7  1  0  0  0  0
 12 11  2  0  0  0  0
 13  2  1  0  0  0  0
 13  8  1  0  0  0  0
 14  5  2  0  0  0  0
 14  9  1  0  0  0  0
 15  6  2  0  0  0  0
 15 14  1  0  0  0  0
 16 11  1  0  0  0  0
 16 13  2  0  0  0  0
 17 10  1  0  0  0  0
 18 15  1  0  0  0  0
 18 17  2  0  0  0  0
 19 16  1  0  0  0  0
 20 18  1  0  0  0  0
 20 19  2  0  0  0  0
 21 17  1  0  0  0  0
M  END
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3D MOL for NP0336574 (1-[(2,5-Dimethylphenyl)azo]-2-naphthalenol)

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3D SDF for NP0336574 (1-[(2,5-Dimethylphenyl)azo]-2-naphthalenol)

  Mrv0541 05061306462D          

 21 23  0  0  0  0            999 V2000
    3.5724    6.1875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    4.5375    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    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
    0.0000    2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434    6.1875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    5.7750    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
    2.1434    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579    4.9500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579    5.7750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    4.9500    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    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434    4.5375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434    2.0625    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
    2.1434    3.7125    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    3.3000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579    2.4750    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  4  3  2  0  0  0  0
  5  3  1  0  0  0  0
  6  4  1  0  0  0  0
  8  7  2  0  0  0  0
 10  9  2  0  0  0  0
 12  1  1  0  0  0  0
 12  7  1  0  0  0  0
 12 11  2  0  0  0  0
 13  2  1  0  0  0  0
 13  8  1  0  0  0  0
 14  5  2  0  0  0  0
 14  9  1  0  0  0  0
 15  6  2  0  0  0  0
 15 14  1  0  0  0  0
 16 11  1  0  0  0  0
 16 13  2  0  0  0  0
 17 10  1  0  0  0  0
 18 15  1  0  0  0  0
 18 17  2  0  0  0  0
 19 16  1  0  0  0  0
 20 18  1  0  0  0  0
 20 19  2  0  0  0  0
 21 17  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0336574

> <DATABASE_NAME>
NP-MRD

> <SMILES>
CC1=CC(\N=N\C2=C(O)C=CC3=CC=CC=C23)=C(C)C=C1

> <INCHI_IDENTIFIER>
InChI=1S/C18H16N2O/c1-12-7-8-13(2)16(11-12)19-20-18-15-6-4-3-5-14(15)9-10-17(18)21/h3-11,21H,1-2H3/b20-19+

> <INCHI_KEY>
VUSAIZBVVMZCCH-FMQUCBEESA-N

> <FORMULA>
C18H16N2O

> <MOLECULAR_WEIGHT>
276.3324

> <EXACT_MASS>
276.126263144

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_AVERAGE_POLARIZABILITY>
31.197652174765437

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
1-[(E)-2-(2,5-dimethylphenyl)diazen-1-yl]naphthalen-2-ol

> <ALOGPS_LOGP>
5.45

> <JCHEM_LOGP>
6.091893703

> <ALOGPS_LOGS>
-5.11

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
11.835175506599823

> <JCHEM_PKA_STRONGEST_BASIC>
0.22924349843314296

> <JCHEM_POLAR_SURFACE_AREA>
44.95

> <JCHEM_REFRACTIVITY>
88.89050000000002

> <JCHEM_ROTATABLE_BOND_COUNT>
2

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
2.16e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
1-xylylazo-2-naphthol

> <JCHEM_VEBER_RULE>
0

$$$$

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3D-SDF for NP0336574 (1-[(2,5-Dimethylphenyl)azo]-2-naphthalenol)
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PDB for NP0336574 (1-[(2,5-Dimethylphenyl)azo]-2-naphthalenol)
HEADER    PROTEIN                                 06-MAY-13   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   06-MAY-13         0                                  
HETATM    1  C   UNK     0       6.668  11.550   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       1.334   8.470   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   3.850   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       0.000   1.540   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       0.000   4.620   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       4.001  11.550   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       2.667  10.780   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       2.667   1.540   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       5.335   9.240   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0       5.335  10.780   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0       2.667   9.240   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0       1.334   2.310   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0       1.334   3.850   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0       4.001   8.470   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0       4.001   3.850   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0       2.667   4.620   0.000  0.00  0.00           C+0
HETATM   19  N   UNK     0       4.001   6.930   0.000  0.00  0.00           N+0
HETATM   20  N   UNK     0       2.667   6.160   0.000  0.00  0.00           N+0
HETATM   21  O   UNK     0       5.335   4.620   0.000  0.00  0.00           O+0
CONECT    1   12                                                            
CONECT    2   13                                                            
CONECT    3    4    5                                                       
CONECT    4    3    6                                                       
CONECT    5    3   14                                                       
CONECT    6    4   15                                                       
CONECT    7    8   12                                                       
CONECT    8    7   13                                                       
CONECT    9   10   14                                                       
CONECT   10    9   17                                                       
CONECT   11   12   16                                                       
CONECT   12    1    7   11                                                  
CONECT   13    2    8   16                                                  
CONECT   14    5    9   15                                                  
CONECT   15    6   14   18                                                  
CONECT   16   11   13   19                                                  
CONECT   17   10   18   21                                                  
CONECT   18   15   17   20                                                  
CONECT   19   16   20                                                       
CONECT   20   18   19                                                       
CONECT   21   17                                                            
MASTER        0    0    0    0    0    0    0    0   21    0   46    0
END

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3D PDB for NP0336574 (1-[(2,5-Dimethylphenyl)azo]-2-naphthalenol)
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SMILES for NP0336574 (1-[(2,5-Dimethylphenyl)azo]-2-naphthalenol)
CC1=CC(\N=N\C2=C(O)C=CC3=CC=CC=C23)=C(C)C=C1
Download
INCHI for NP0336574 (1-[(2,5-Dimethylphenyl)azo]-2-naphthalenol)
InChI=1S/C18H16N2O/c1-12-7-8-13(2)16(11-12)19-20-18-15-6-4-3-5-14(15)9-10-17(18)21/h3-11,21H,1-2H3/b20-19+
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View in JSmol
Synonyms
ValueSource
1-((2,5-Dimethylphenyl)azo)-2-naphthalenolHMDB
1-(2,5-Xylylazo)-2-naphtholHMDB
1-(2,5-Xylylazo)-2-naphthol, 8ciHMDB
1-Xylylazo-2-naphtholHMDB
Chemical FormulaC18H16N2O
Average Mass276.3324 Da
Monoisotopic Mass276.12626 Da
IUPAC Name1-[(E)-2-(2,5-dimethylphenyl)diazen-1-yl]naphthalen-2-ol
Traditional Name1-xylylazo-2-naphthol
CAS Registry NumberNot Available
SMILES
CC1=CC(\N=N\C2=C(O)C=CC3=CC=CC=C23)=C(C)C=C1
InChI Identifier
InChI=1S/C18H16N2O/c1-12-7-8-13(2)16(11-12)19-20-18-15-6-4-3-5-14(15)9-10-17(18)21/h3-11,21H,1-2H3/b20-19+
InChI KeyVUSAIZBVVMZCCH-FMQUCBEESA-N
Experimental Spectra
Not Available
Predicted Spectra
Not Available
Chemical Shift Submissions
Not Available
Species
Species of OriginNot Available
Chemical Taxonomy
Description Belongs to the class of organic compounds known as naphthols and derivatives. These are naphthalene derivatives carrying one or more hydroxyl (-OH) groups at any ring position.
KingdomOrganic compounds  
Super ClassBenzenoids  
ClassNaphthalenes  
Sub ClassNaphthols and derivatives  
Direct ParentNaphthols and derivatives  
Alternative Parents
Substituents
  • 2-naphthol
    • 

  • P-xylene
    • 

  • Xylene
    • 

  • 1-hydroxy-2-unsubstituted benzenoid
    • 

  • Monocyclic benzene moiety
    • 

  • Azo compound
    • 

  • 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
    • 

  • 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
logP5.45ALOGPS
logP6.09ChemAxon
logS-5.1ALOGPS
pKa (Strongest Acidic)11.84ChemAxon
pKa (Strongest Basic)0.23ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count3ChemAxon
Hydrogen Donor Count1ChemAxon
Polar Surface Area44.95 ŲChemAxon
Rotatable Bond Count2ChemAxon
Refractivity88.89 m³·mol⁻¹ChemAxon
Polarizability31.2 ųChemAxon
Number of Rings3ChemAxon
BioavailabilityYesChemAxon
Rule of FiveNoChemAxon
Ghose FilterNoChemAxon
Veber's RuleNoChemAxon
MDDR-like RuleNoChemAxon
HMDB IDHMDB0032889  
DrugBank IDNot Available
Phenol Explorer Compound IDNot Available
FoodDB IDFDB010871  
KNApSAcK IDNot Available
Chemspider ID21159414  
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