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Showing NP-Card for (2,4-Dihydroxyphenyl)acetonitrile (NP0138390)

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Record Information
Version1.0
Created at2022-05-31 17:57:28 UTC
Updated at2022-05-31 17:57:28 UTC
NP-MRD IDNP0138390
Secondary Accession NumbersNone
Natural Product Identification
Common Name(2,4-Dihydroxyphenyl)acetonitrile
Description2-(2,4-Dihydroxyphenyl)acetonitrile belongs to the class of organic compounds known as benzyl cyanides. These are organic compounds containing an acetonitrile with one hydrogen replaced by a phenyl group. 2-(2,4-Dihydroxyphenyl)acetonitrile is an extremely weak basic (essentially neutral) compound (based on its pKa).
Structure
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MOL3D MOLSDFPDBSMILESInChI

MOL for NP0138390 ((2,4-Dihydroxyphenyl)acetonitrile)


  Mrv1533004241514232D          

 11 11  0  0  0  0            999 V2000
    0.7145    2.0625    0.0000 O   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
    1.4289    0.8250    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
    0.7145   -0.4125    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
    1.4289   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -2.0625    0.0000 N   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
   -0.7145   -0.4125    0.0000 O   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
  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  1  0  0  0  0
  7  8  3  0  0  0  0
  5  9  1  0  0  0  0
  9 10  1  0  0  0  0
  9 11  2  0  0  0  0
  2 11  1  0  0  0  0
M  END
Download

3D MOL for NP0138390 ((2,4-Dihydroxyphenyl)acetonitrile)

     RDKit          3D

 18 18  0  0  0  0  0  0  0  0999 V2000
   -3.4339   -1.9929   -0.6775 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9088   -1.0003   -0.3537 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2299    0.2341    0.0492 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7538    0.0472   -0.0270 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1818   -1.1434   -0.4270 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2014   -1.3096   -0.4954 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0292   -0.2582   -0.1550 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4105   -0.3773   -0.2078 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4438    0.9300    0.2443 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0711    1.0984    0.3134 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5066    2.2955    0.7156 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4687    0.5055    1.1115 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5193    1.0252   -0.6402 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8680   -1.9417   -0.6850 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6265   -2.2675   -0.8169 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9793   -0.6894    0.5665 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1043    1.7353    0.5049 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0045    3.1090    0.9803 H   0  0  0  0  0  0  0  0  0  0  0  0
  8  7  1  0
  7  6  2  0
  6  5  1  0
  5  4  2  0
  4  3  1  0
  3  2  1  0
  2  1  3  0
  4 10  1  0
 10 11  1  0
 10  9  2  0
  9  7  1  0
  8 16  1  0
  6 15  1  0
  5 14  1  0
  3 12  1  0
  3 13  1  0
 11 18  1  0
  9 17  1  0
M  END
Download

3D SDF for NP0138390 ((2,4-Dihydroxyphenyl)acetonitrile)


  Mrv1533004241514232D          

 11 11  0  0  0  0            999 V2000
    0.7145    2.0625    0.0000 O   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
    1.4289    0.8250    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
    0.7145   -0.4125    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
    1.4289   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -2.0625    0.0000 N   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
   -0.7145   -0.4125    0.0000 O   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
  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  1  0  0  0  0
  7  8  3  0  0  0  0
  5  9  1  0  0  0  0
  9 10  1  0  0  0  0
  9 11  2  0  0  0  0
  2 11  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0138390

> <DATABASE_NAME>
NP-MRD

> <SMILES>
OC1=CC=C(CC#N)C(O)=C1

> <INCHI_IDENTIFIER>
InChI=1S/C8H7NO2/c9-4-3-6-1-2-7(10)5-8(6)11/h1-2,5,10-11H,3H2

> <INCHI_KEY>
SSUJMKQLZZYAFW-UHFFFAOYSA-N

> <FORMULA>
C8H7NO2

> <MOLECULAR_WEIGHT>
149.149

> <EXACT_MASS>
149.047678469

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_ATOM_COUNT>
18

> <JCHEM_AVERAGE_POLARIZABILITY>
14.551928520155165

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
2-(2,4-dihydroxyphenyl)acetonitrile

> <ALOGPS_LOGP>
1.57

> <JCHEM_LOGP>
1.0618123286666665

> <ALOGPS_LOGS>
-1.35

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
10.570463106485317

> <JCHEM_PKA_STRONGEST_ACIDIC>
9.074799091908178

> <JCHEM_PKA_STRONGEST_BASIC>
-5.665621956138154

> <JCHEM_POLAR_SURFACE_AREA>
64.25

> <JCHEM_REFRACTIVITY>
40.30669999999999

> <JCHEM_ROTATABLE_BOND_COUNT>
1

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
6.73e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
2-(2,4-dihydroxyphenyl)acetonitrile

> <JCHEM_VEBER_RULE>
0

$$$$
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3D-SDF for NP0138390 ((2,4-Dihydroxyphenyl)acetonitrile)

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PDB for NP0138390 ((2,4-Dihydroxyphenyl)acetonitrile)
HEADER    PROTEIN                                 24-APR-15   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   24-APR-15         0                                  
HETATM    1  O   UNK     0       1.334   3.850   0.000  0.00  0.00           O+0
HETATM    2  C   UNK     0       1.334   2.310   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       2.667   1.540   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       1.334  -0.770   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       1.334  -2.310   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       2.667  -3.080   0.000  0.00  0.00           C+0
HETATM    8  N   UNK     0       4.001  -3.850   0.000  0.00  0.00           N+0
HETATM    9  C   UNK     0       0.000   0.000   0.000  0.00  0.00           C+0
HETATM   10  O   UNK     0      -1.334  -0.770   0.000  0.00  0.00           O+0
HETATM   11  C   UNK     0       0.000   1.540   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    9                                                  
CONECT    6    5    7                                                       
CONECT    7    6    8                                                       
CONECT    8    7                                                            
CONECT    9    5   10   11                                                  
CONECT   10    9                                                            
CONECT   11    9    2                                                       
MASTER        0    0    0    0    0    0    0    0   11    0   22    0
END

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3D PDB for NP0138390 ((2,4-Dihydroxyphenyl)acetonitrile)
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SMILES for NP0138390 ((2,4-Dihydroxyphenyl)acetonitrile)
OC1=CC=C(CC#N)C(O)=C1
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INCHI for NP0138390 ((2,4-Dihydroxyphenyl)acetonitrile)
InChI=1S/C8H7NO2/c9-4-3-6-1-2-7(10)5-8(6)11/h1-2,5,10-11H,3H2
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View in JSmol
SynonymsNot Available
Chemical FormulaC8H7NO2
Average Mass149.1490 Da
Monoisotopic Mass149.04768 Da
IUPAC Name2-(2,4-dihydroxyphenyl)acetonitrile
Traditional Name2-(2,4-dihydroxyphenyl)acetonitrile
CAS Registry Number57576-34-8
SMILES
OC1=CC=C(CC#N)C(O)=C1
InChI Identifier
InChI=1S/C8H7NO2/c9-4-3-6-1-2-7(10)5-8(6)11/h1-2,5,10-11H,3H2
InChI KeySSUJMKQLZZYAFW-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 OriginNot Available
Chemical Taxonomy
Description Belongs to the class of organic compounds known as benzyl cyanides. These are organic compounds containing an acetonitrile with one hydrogen replaced by a phenyl group.
KingdomOrganic compounds  
Super ClassBenzenoids  
ClassBenzene and substituted derivatives  
Sub ClassBenzyl cyanides  
Direct ParentBenzyl cyanides  
Alternative Parents
Substituents
  • Benzyl-cyanide
    • 

  • Resorcinol
    • 

  • 1-hydroxy-4-unsubstituted benzenoid
    • 

  • 1-hydroxy-2-unsubstituted benzenoid
    • 

  • Phenol
    • 

  • Nitrile
    • 

  • Carbonitrile
    • 

  • Organic nitrogen compound
    • 

  • Organic oxygen compound
    • 

  • Cyanide
    • 

  • Hydrocarbon derivative
    • 

  • Organooxygen compound
    • 

  • Organonitrogen compound
    • 

  • 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
logP1.57ALOGPS
logP1.06ChemAxon
logS-1.4ALOGPS
pKa (Strongest Acidic)9.07ChemAxon
pKa (Strongest Basic)-5.7ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count3ChemAxon
Hydrogen Donor Count2ChemAxon
Polar Surface Area64.25 ŲChemAxon
Rotatable Bond Count1ChemAxon
Refractivity40.31 m³·mol⁻¹ChemAxon
Polarizability14.55 ųChemAxon
Number of Rings1ChemAxon
BioavailabilityYesChemAxon
Rule of FiveYesChemAxon
Ghose FilterNoChemAxon
Veber's RuleNoChemAxon
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 CompoundNot Available
PDB IDNot Available
ChEBI IDNot Available
Good Scents IDNot Available
References
General ReferencesNot Available