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Showing NP-Card for 2-Isopropoxyphenol (NP0136253)

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Record Information
Version2.0
Created at2022-05-12 15:09:44 UTC
Updated at2022-05-12 15:09:45 UTC
NP-MRD IDNP0136253
Secondary Accession NumbersNone
Natural Product Identification
Common Name2-Isopropoxyphenol
Description2-Isopropoxyphenol, also known as phenol, 2-isopropoxy, belongs to the class of organic compounds known as phenol ethers. These are aromatic compounds containing an ether group substituted with a benzene ring. 2-Isopropoxyphenol is an extremely weak basic (essentially neutral) compound (based on its pKa). These are compounds containing a methoxy group attached to the benzene ring of a phenol moiety.
Structure
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MOL3D MOLSDFPDBSMILESInChI

MOL for NP0136253 (2-Isopropoxyphenol)


  Mrv1652304062013042D          

 11 11  0  0  0  0            999 V2000
    0.0000    3.3000    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
    0.7145   -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
    0.0000    2.4750    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
   -0.7145    1.2375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    2.0625    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
  7  1  1  0  0  0  0
  7  2  1  0  0  0  0
  8  5  2  0  0  0  0
  9  6  2  0  0  0  0
  9  8  1  0  0  0  0
 10  8  1  0  0  0  0
 11  7  1  0  0  0  0
 11  9  1  0  0  0  0
M  END
Download

3D MOL for NP0136253 (2-Isopropoxyphenol)

     RDKit          3D

 23 23  0  0  0  0  0  0  0  0999 V2000
   -2.6026    1.2870   -0.6193 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7954    0.0147   -0.4429 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6417   -1.0749    0.2009 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7266    0.2442    0.4322 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.6128    0.0439    0.1875 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0822   -0.4314   -1.0120 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4555   -0.6233   -1.2257 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3599   -0.3357   -0.2282 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9104    0.1421    0.9826 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5630    0.3226    1.1711 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1022    0.8035    2.3880 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3668    2.0054    0.2004 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3339    1.7855   -1.5633 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7036    1.0795   -0.6109 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5285   -0.3690   -1.4368 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4654   -1.4051   -0.4499 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9641   -1.9532    0.3186 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9478   -0.7696    1.2108 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4060   -0.6643   -1.8068 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8161   -0.9979   -2.1734 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4160   -0.4943   -0.4229 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6525    0.3559    1.7402 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6999    1.0345    3.1597 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  2  4  1  0
  4  5  1  0
  5  6  2  0
  6  7  1  0
  7  8  2  0
  8  9  1  0
  9 10  2  0
 10 11  1  0
 10  5  1  0
  1 12  1  0
  1 13  1  0
  1 14  1  0
  2 15  1  0
  3 16  1  0
  3 17  1  0
  3 18  1  0
  6 19  1  0
  7 20  1  0
  8 21  1  0
  9 22  1  0
 11 23  1  0
M  END
Download

3D SDF for NP0136253 (2-Isopropoxyphenol)


  Mrv1652304062013042D          

 11 11  0  0  0  0            999 V2000
    0.0000    3.3000    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
    0.7145   -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
    0.0000    2.4750    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
   -0.7145    1.2375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    2.0625    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
  7  1  1  0  0  0  0
  7  2  1  0  0  0  0
  8  5  2  0  0  0  0
  9  6  2  0  0  0  0
  9  8  1  0  0  0  0
 10  8  1  0  0  0  0
 11  7  1  0  0  0  0
 11  9  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0136253

> <DATABASE_NAME>
NP-MRD

> <SMILES>
CC(C)OC1=CC=CC=C1O

> <INCHI_IDENTIFIER>
InChI=1S/C9H12O2/c1-7(2)11-9-6-4-3-5-8(9)10/h3-7,10H,1-2H3

> <INCHI_KEY>
ZNCUUYCDKVNVJH-UHFFFAOYSA-N

> <FORMULA>
C9H12O2

> <MOLECULAR_WEIGHT>
152.1904

> <EXACT_MASS>
152.083729628

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_ATOM_COUNT>
23

> <JCHEM_AVERAGE_POLARIZABILITY>
16.550908608199833

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
2-(propan-2-yloxy)phenol

> <ALOGPS_LOGP>
2.27

> <JCHEM_LOGP>
2.285392208

> <ALOGPS_LOGS>
-1.58

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
9.95130201225877

> <JCHEM_PKA_STRONGEST_BASIC>
-4.918909751522591

> <JCHEM_POLAR_SURFACE_AREA>
29.46

> <JCHEM_REFRACTIVITY>
43.669500000000006

> <JCHEM_ROTATABLE_BOND_COUNT>
2

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
3.97e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
2-isopropoxyphenol

> <JCHEM_VEBER_RULE>
1

$$$$
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3D-SDF for NP0136253 (2-Isopropoxyphenol)

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PDB for NP0136253 (2-Isopropoxyphenol)
HEADER    PROTEIN                                 06-APR-20   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   06-APR-20         0                                  
HETATM    1  C   UNK     0       0.000   6.160   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      -1.334   3.850   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       0.000   0.000   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       2.667   1.540   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       0.000   4.620   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       0.000   1.540   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       1.334   2.310   0.000  0.00  0.00           C+0
HETATM   10  O   UNK     0      -1.334   2.310   0.000  0.00  0.00           O+0
HETATM   11  O   UNK     0       1.334   3.850   0.000  0.00  0.00           O+0
CONECT    1    7                                                            
CONECT    2    7                                                            
CONECT    3    4    5                                                       
CONECT    4    3    6                                                       
CONECT    5    3    8                                                       
CONECT    6    4    9                                                       
CONECT    7    1    2   11                                                  
CONECT    8    5    9   10                                                  
CONECT    9    6    8   11                                                  
CONECT   10    8                                                            
CONECT   11    7    9                                                       
MASTER        0    0    0    0    0    0    0    0   11    0   22    0
END

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3D PDB for NP0136253 (2-Isopropoxyphenol)
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SMILES for NP0136253 (2-Isopropoxyphenol)
CC(C)OC1=CC=CC=C1O
Download
INCHI for NP0136253 (2-Isopropoxyphenol)
InChI=1S/C9H12O2/c1-7(2)11-9-6-4-3-5-8(9)10/h3-7,10H,1-2H3
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View in JSmol
Synonyms
ValueSource
2-(1-Methylethoxy)phenolChEBI
O-IsopropoxyphenolChEBI
2-(1-Methylethoxy)-phenolHMDB
2-(Propan-2-yloxy)phenolHMDB
Phenol, 2-isopropoxyHMDB
Chemical FormulaC9H12O2
Average Mass152.1904 Da
Monoisotopic Mass152.08373 Da
IUPAC Name2-(propan-2-yloxy)phenol
Traditional Name2-isopropoxyphenol
CAS Registry NumberNot Available
SMILES
CC(C)OC1=CC=CC=C1O
InChI Identifier
InChI=1S/C9H12O2/c1-7(2)11-9-6-4-3-5-8(9)10/h3-7,10H,1-2H3
InChI KeyZNCUUYCDKVNVJH-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 OriginNot Available
Chemical Taxonomy
Description Belongs to the class of organic compounds known as phenol ethers. These are aromatic compounds containing an ether group substituted with a benzene ring.
KingdomOrganic compounds  
Super ClassBenzenoids  
ClassPhenol ethers  
Sub ClassNot Available
Direct ParentPhenol ethers  
Alternative Parents
Substituents
  • Phenoxy compound
    • 

  • Phenol ether
    • 

  • 1-hydroxy-4-unsubstituted benzenoid
    • 

  • 1-hydroxy-2-unsubstituted benzenoid
    • 

  • Phenol
    • 

  • Alkyl aryl ether
    • 

  • Monocyclic benzene moiety
    • 

  • Ether
    • 

  • Organic oxygen compound
    • 

  • Hydrocarbon derivative
    • 

  • Organooxygen compound
    • 

  • Aromatic homomonocyclic compound
Molecular FrameworkAromatic homomonocyclic 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
logP2.27ALOGPS
logP2.29ChemAxon
logS-1.6ALOGPS
pKa (Strongest Acidic)9.95ChemAxon
pKa (Strongest Basic)-4.9ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count2ChemAxon
Hydrogen Donor Count1ChemAxon
Polar Surface Area29.46 ŲChemAxon
Rotatable Bond Count2ChemAxon
Refractivity43.67 m³·mol⁻¹ChemAxon
Polarizability16.55 ųChemAxon
Number of Rings1ChemAxon
BioavailabilityYesChemAxon
Rule of FiveYesChemAxon
Ghose FilterNoChemAxon
Veber's RuleYesChemAxon
MDDR-like RuleNoChemAxon
HMDB IDHMDB0041804  
DrugBank IDNot Available
Phenol Explorer Compound IDNot Available
FoodDB IDNot Available
KNApSAcK IDNot Available
Chemspider ID19709  
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem Compound20949  
PDB IDNot Available
ChEBI ID38547  
Good Scents IDNot Available
References
General ReferencesNot Available