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Showing NP-Card for 1-cyano-2-hydroxy-3-butene (NP0261975)

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Record Information
Version2.0
Created at2022-09-08 04:34:26 UTC
Updated at2022-09-08 04:34:26 UTC
NP-MRD IDNP0261975
Secondary Accession NumbersNone
Natural Product Identification
Common Name1-cyano-2-hydroxy-3-butene
Description1-Cyano-2-hydroxy-3-butene, also known as 1-cyano-3-buten-2-ol or 3-hydroxy-4-pentenenitrile, 9CI, belongs to the class of organic compounds known as secondary alcohols. Secondary alcohols are compounds containing a secondary alcohol functional group, with the general structure HOC(R)(R') (R,R'=alkyl, aryl). 1-cyano-2-hydroxy-3-butene is found in Brassica napus, Brassica oleracea and Crambe hispanica. 1-Cyano-2-hydroxy-3-butene is an extremely weak basic (essentially neutral) compound (based on its pKa).
Structure
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MOLSDFPDBSMILESInChI

MOL for NP0261975 (1-cyano-2-hydroxy-3-butene)


  Mrv0541 05061305532D          

  7  6  0  0  0  0            999 V2000
   -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   -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
    2.1434    0.4125    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.8250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  2  0  0  0  0
  4  3  1  0  0  0  0
  5  2  1  0  0  0  0
  5  3  1  0  0  0  0
  6  4  3  0  0  0  0
  7  5  1  0  0  0  0
M  END
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3D MOL for NP0261975 (1-cyano-2-hydroxy-3-butene)

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3D SDF for NP0261975 (1-cyano-2-hydroxy-3-butene)

  Mrv0541 05061305532D          

  7  6  0  0  0  0            999 V2000
   -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   -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
    2.1434    0.4125    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.8250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  2  0  0  0  0
  4  3  1  0  0  0  0
  5  2  1  0  0  0  0
  5  3  1  0  0  0  0
  6  4  3  0  0  0  0
  7  5  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0261975

> <DATABASE_NAME>
NP-MRD

> <SMILES>
OC(CC#N)C=C

> <INCHI_IDENTIFIER>
InChI=1S/C5H7NO/c1-2-5(7)3-4-6/h2,5,7H,1,3H2

> <INCHI_KEY>
PBCLOVRWBLGJQA-UHFFFAOYSA-N

> <FORMULA>
C5H7NO

> <MOLECULAR_WEIGHT>
97.1152

> <EXACT_MASS>
97.052763851

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_AVERAGE_POLARIZABILITY>
10.075023922282996

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
3-hydroxypent-4-enenitrile

> <ALOGPS_LOGP>
0.07

> <JCHEM_LOGP>
0.04538473599999983

> <ALOGPS_LOGS>
-0.52

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
14.251918596300161

> <JCHEM_PKA_STRONGEST_BASIC>
-3.12601080597831

> <JCHEM_POLAR_SURFACE_AREA>
44.019999999999996

> <JCHEM_REFRACTIVITY>
26.857499999999998

> <JCHEM_ROTATABLE_BOND_COUNT>
2

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
2.91e+01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
1-cyano-2-hydroxy-3-butene

> <JCHEM_VEBER_RULE>
0

$$$$

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3D-SDF for NP0261975 (1-cyano-2-hydroxy-3-butene)
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PDB for NP0261975 (1-cyano-2-hydroxy-3-butene)
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      -2.667   0.000   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      -1.334  -0.770   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  N   UNK     0       4.001   0.770   0.000  0.00  0.00           N+0
HETATM    7  O   UNK     0       0.000   1.540   0.000  0.00  0.00           O+0
CONECT    1    2                                                            
CONECT    2    1    5                                                       
CONECT    3    4    5                                                       
CONECT    4    3    6                                                       
CONECT    5    2    3    7                                                  
CONECT    6    4                                                            
CONECT    7    5                                                            
MASTER        0    0    0    0    0    0    0    0    7    0   12    0
END

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3D PDB for NP0261975 (1-cyano-2-hydroxy-3-butene)
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SMILES for NP0261975 (1-cyano-2-hydroxy-3-butene)
OC(CC#N)C=C
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INCHI for NP0261975 (1-cyano-2-hydroxy-3-butene)
InChI=1S/C5H7NO/c1-2-5(7)3-4-6/h2,5,7H,1,3H2
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Synonyms
ValueSource
1-Cyano-3-buten-2-olHMDB
3-Acetyl-6-hydroxy-4-phenylbenzo[4,5]furo[2,3-b]pyridineHMDB
3-Hydroxy-4-pentenenitrile, 9ciHMDB
ElbfluoreneHMDB
CrambeneHMDB
1-Cyano-2-hydroxy-3-buteneMeSH
Chemical FormulaC5H7NO
Average Mass97.1152 Da
Monoisotopic Mass97.05276 Da
IUPAC Name3-hydroxypent-4-enenitrile
Traditional Name1-cyano-2-hydroxy-3-butene
CAS Registry NumberNot Available
SMILES
OC(CC#N)C=C
InChI Identifier
InChI=1S/C5H7NO/c1-2-5(7)3-4-6/h2,5,7H,1,3H2
InChI KeyPBCLOVRWBLGJQA-UHFFFAOYSA-N
Experimental Spectra
Not Available
Predicted Spectra
Not Available
Chemical Shift Submissions
Not Available
Species
Species of Origin
Species NameSourceReference
Brassica napusLOTUS Database
Brassica oleraceaLOTUS Database
Crambe hispanicaLOTUS Database
Chemical Taxonomy
Description Belongs to the class of organic compounds known as secondary alcohols. Secondary alcohols are compounds containing a secondary alcohol functional group, with the general structure HOC(R)(R') (R,R'=alkyl, aryl).
KingdomOrganic compounds  
Super ClassOrganic oxygen compounds  
ClassOrganooxygen compounds  
Sub ClassAlcohols and polyols  
Direct ParentSecondary alcohols  
Alternative Parents
Substituents
  • Secondary alcohol
    • 

  • Nitrile
    • 

  • Carbonitrile
    • 

  • Organic nitrogen compound
    • 

  • Organopnictogen compound
    • 

  • Hydrocarbon derivative
    • 

  • Organonitrogen compound
    • 

  • Aliphatic acyclic compound
Molecular FrameworkAliphatic acyclic 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
logP0.07ALOGPS
logP0.045ChemAxon
logS-0.52ALOGPS
pKa (Strongest Acidic)14.25ChemAxon
pKa (Strongest Basic)-3.1ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count2ChemAxon
Hydrogen Donor Count1ChemAxon
Polar Surface Area44.02 ŲChemAxon
Rotatable Bond Count2ChemAxon
Refractivity26.86 m³·mol⁻¹ChemAxon
Polarizability10.08 ųChemAxon
Number of Rings0ChemAxon
BioavailabilityYesChemAxon
Rule of FiveYesChemAxon
Ghose FilterNoChemAxon
Veber's RuleNoChemAxon
MDDR-like RuleNoChemAxon
HMDB IDHMDB0031339  
DrugBank IDNot Available
Phenol Explorer Compound IDNot Available
FoodDB IDFDB003403  
KNApSAcK IDNot Available
Chemspider ID82697  
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem Compound91586  
PDB IDNot Available
ChEBI ID1178473  
Good Scents IDNot Available
References
General References
  1. LOTUS database [Link]