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Showing NP-Card for Hexanenitrile (NP0048279)

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Record Information
Version2.0
Created at2022-03-17 20:53:56 UTC
Updated at2022-03-17 20:53:56 UTC
NP-MRD IDNP0048279
Secondary Accession NumbersNone
Natural Product Identification
Common NameHexanenitrile
DescriptionNot Available
Structure
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MOLSDFPDBSMILESInChI

MOL for NP0048279 (Hexanenitrile)


  Mrv0541 02241216452D          

  7  6  0  0  0  0            999 V2000
   -1.0731   -1.2383    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0731   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3299    0.0004    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3299    0.8254    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3299    1.2383    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0731    0.8254    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0731    0.0004    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  3  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
M  END
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3D MOL for NP0048279 (Hexanenitrile)

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3D SDF for NP0048279 (Hexanenitrile)

  Mrv0541 02241216452D          

  7  6  0  0  0  0            999 V2000
   -1.0731   -1.2383    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0731   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3299    0.0004    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3299    0.8254    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3299    1.2383    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0731    0.8254    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0731    0.0004    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  3  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0048279

> <DATABASE_NAME>
NP-MRD

> <SMILES>
CCCCCC#N

> <INCHI_IDENTIFIER>
InChI=1S/C6H11N/c1-2-3-4-5-6-7/h2-5H2,1H3

> <INCHI_KEY>
AILKHAQXUAOOFU-UHFFFAOYSA-N

> <FORMULA>
C6H11N

> <MOLECULAR_WEIGHT>
97.1582

> <EXACT_MASS>
97.089149357

> <JCHEM_ACCEPTOR_COUNT>
1

> <JCHEM_AVERAGE_POLARIZABILITY>
12.151967673663744

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
hexanenitrile

> <ALOGPS_LOGP>
1.64

> <JCHEM_LOGP>
1.8688449943333336

> <ALOGPS_LOGS>
-0.93

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_POLAR_SURFACE_AREA>
23.79

> <JCHEM_REFRACTIVITY>
30.0529

> <JCHEM_ROTATABLE_BOND_COUNT>
3

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.14e+01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
hexanenitrile

> <JCHEM_VEBER_RULE>
1

$$$$

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3D-SDF for NP0048279 (Hexanenitrile)
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PDB for NP0048279 (Hexanenitrile)
HEADER    PROTEIN                                 24-FEB-12   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   24-FEB-12         0                                  
HETATM    1  N   UNK     0      -2.003  -2.311   0.000  0.00  0.00           N+0
HETATM    2  C   UNK     0      -2.003  -0.770   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      -0.616   0.001   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      -0.616   1.541   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       0.616   2.311   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       2.003   1.541   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       2.003   0.001   0.000  0.00  0.00           C+0
CONECT    1    2                                                            
CONECT    2    1    3                                                       
CONECT    3    2    4                                                       
CONECT    4    3    5                                                       
CONECT    5    4    6                                                       
CONECT    6    5    7                                                       
CONECT    7    6                                                            
MASTER        0    0    0    0    0    0    0    0    7    0   12    0
END

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3D PDB for NP0048279 (Hexanenitrile)
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SMILES for NP0048279 (Hexanenitrile)
CCCCCC#N
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INCHI for NP0048279 (Hexanenitrile)
InChI=1S/C6H11N/c1-2-3-4-5-6-7/h2-5H2,1H3
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View in JSmol
SynonymsNot Available
Chemical FormulaC6H11N
Average Mass97.1582 Da
Monoisotopic Mass97.08915 Da
IUPAC Namehexanenitrile
Traditional Namehexanenitrile
CAS Registry Number628-73-9
SMILES
CCCCCC#N
InChI Identifier
InChI=1S/C6H11N/c1-2-3-4-5-6-7/h2-5H2,1H3
InChI KeyAILKHAQXUAOOFU-UHFFFAOYSA-N
Experimental Spectra
Not Available
Predicted Spectra
Not Available
Chemical Shift Submissions
Not Available
Species
Species of Origin
Species NameSourceReference
Brassica oleracea var. gongylodesFooDB
Zea mays L.FooDB
    • Carlos Macku, and Takayuki Shibamoto. Headspace volatile compounds formed from heated corn oil an...
Chemical Taxonomy
Description Belongs to the class of organic compounds known as nitriles. Nitriles are compounds having the structure RC#N; thus C-substituted derivatives of hydrocyanic acid, HC#N.
KingdomOrganic compounds  
Super ClassOrganic nitrogen compounds  
ClassOrganonitrogen compounds  
Sub ClassOrganic cyanides  
Direct ParentNitriles  
Alternative Parents
Substituents
  • Nitrile
    • 

  • Carbonitrile
    • 

  • Organopnictogen compound
    • 

  • Hydrocarbon derivative
    • 

  • 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
logP1.64ALOGPS
logP1.87ChemAxon
logS-0.93ALOGPS
Physiological Charge0ChemAxon
Hydrogen Acceptor Count1ChemAxon
Hydrogen Donor Count0ChemAxon
Polar Surface Area23.79 ŲChemAxon
Rotatable Bond Count3ChemAxon
Refractivity30.05 m³·mol⁻¹ChemAxon
Polarizability12.15 ųChemAxon
Number of Rings0ChemAxon
BioavailabilityYesChemAxon
Rule of FiveYesChemAxon
Ghose FilterNoChemAxon
Veber's RuleYesChemAxon
MDDR-like RuleNoChemAxon
HMDB IDNot Available
DrugBank IDNot Available
Phenol Explorer Compound IDNot Available
FoodDB IDFDB014346  
KNApSAcK IDNot Available
Chemspider IDNot Available
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem Compound12352  
PDB IDNot Available
ChEBI IDNot Available
Good Scents IDNot Available
References
General ReferencesNot Available