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Showing NP-Card for 3-Methylbutanonitrile (NP0046430)

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Record Information
Version2.0
Created at2022-03-17 20:00:56 UTC
Updated at2022-03-17 20:00:56 UTC
NP-MRD IDNP0046430
Secondary Accession NumbersNone
Natural Product Identification
Common Name3-Methylbutanonitrile
DescriptionNot Available
Structure
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MOLSDFPDBSMILESInChI

MOL for NP0046430 (3-Methylbutanonitrile)


  Mrv1533007131513352D          

  6  5  0  0  0  0            999 V2000
    2.8875   -0.7145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6500   -1.4289    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6500   -0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8250    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0625   -0.7145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
  4  3  1  0  0  0  0
  5  1  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
M  END
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3D MOL for NP0046430 (3-Methylbutanonitrile)

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3D SDF for NP0046430 (3-Methylbutanonitrile)

  Mrv1533007131513352D          

  6  5  0  0  0  0            999 V2000
    2.8875   -0.7145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6500   -1.4289    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6500   -0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8250    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0625   -0.7145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
  4  3  1  0  0  0  0
  5  1  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
M  END
> <DATABASE_ID>
NP0046430

> <DATABASE_NAME>
NP-MRD

> <SMILES>
CC(C)CC#N

> <INCHI_IDENTIFIER>
InChI=1S/C5H9N/c1-5(2)3-4-6/h5H,3H2,1-2H3

> <INCHI_KEY>
QHDRKFYEGYYIIK-UHFFFAOYSA-N

> <FORMULA>
C5H9N

> <MOLECULAR_WEIGHT>
83.134

> <EXACT_MASS>
83.073499294

> <JCHEM_ACCEPTOR_COUNT>
1

> <JCHEM_ATOM_COUNT>
15

> <JCHEM_AVERAGE_POLARIZABILITY>
9.935470622081821

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
3-methylbutanenitrile

> <ALOGPS_LOGP>
1.07

> <JCHEM_LOGP>
1.2667267606666668

> <ALOGPS_LOGS>
-0.59

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_POLAR_SURFACE_AREA>
23.79

> <JCHEM_REFRACTIVITY>
25.3995

> <JCHEM_ROTATABLE_BOND_COUNT>
1

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
2.12e+01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
butanenitrile, 3-methyl-

> <JCHEM_VEBER_RULE>
1

$$$$

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3D-SDF for NP0046430 (3-Methylbutanonitrile)
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PDB for NP0046430 (3-Methylbutanonitrile)
HEADER    PROTEIN                                 13-JUL-15   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   13-JUL-15         0                                  
HETATM    1  C   UNK     0       5.390  -1.334   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       3.080  -2.667   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       3.080  -0.000   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       1.540   0.000   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       3.850  -1.334   0.000  0.00  0.00           C+0
HETATM    6  N   UNK     0       0.000   0.000   0.000  0.00  0.00           N+0
CONECT    1    5                                                            
CONECT    2    5                                                            
CONECT    3    4    5                                                       
CONECT    4    3    6                                                       
CONECT    5    1    2    3                                                  
CONECT    6    4                                                            
MASTER        0    0    0    0    0    0    0    0    6    0   10    0
END

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3D PDB for NP0046430 (3-Methylbutanonitrile)
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SMILES for NP0046430 (3-Methylbutanonitrile)
CC(C)CC#N
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INCHI for NP0046430 (3-Methylbutanonitrile)
InChI=1S/C5H9N/c1-5(2)3-4-6/h5H,3H2,1-2H3
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Synonyms
ValueSource
iso(VL)MeSH
IsovaleronitrileMeSH
Chemical FormulaC5H9N
Average Mass83.1340 Da
Monoisotopic Mass83.07350 Da
IUPAC Name3-methylbutanenitrile
Traditional Namebutanenitrile, 3-methyl-
CAS Registry NumberNot Available
SMILES
CC(C)CC#N
InChI Identifier
InChI=1S/C5H9N/c1-5(2)3-4-6/h5H,3H2,1-2H3
InChI KeyQHDRKFYEGYYIIK-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
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
logP1.07ALOGPS
logP1.27ChemAxon
logS-0.59ALOGPS
Physiological Charge0ChemAxon
Hydrogen Acceptor Count1ChemAxon
Hydrogen Donor Count0ChemAxon
Polar Surface Area23.79 ŲChemAxon
Rotatable Bond Count1ChemAxon
Refractivity25.4 m³·mol⁻¹ChemAxon
Polarizability9.94 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 IDFDB004309  
KNApSAcK IDNot Available
Chemspider IDNot Available
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem Compound12244  
PDB IDNot Available
ChEBI IDNot Available
Good Scents IDNot Available
References
General ReferencesNot Available