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Showing NP-Card for 3-[(3-Methylbutyl)nitrosoamino]-2-butanone (NP0337945)

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Record Information
Version2.0
Created at2024-09-11 13:09:31 UTC
Updated at2024-09-11 13:09:32 UTC
NP-MRD IDNP0337945
Secondary Accession NumbersNone
Natural Product Identification
Common Name3-[(3-Methylbutyl)nitrosoamino]-2-butanone
Description Based on a literature review very few articles have been published on 3-[(3-Methylbutyl)nitrosoamino]-2-butanone.
Structure
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MOLSDFPDBSMILESInChI

MOL for NP0337945 (3-[(3-Methylbutyl)nitrosoamino]-2-butanone)


  Mrv2104 05262315412D          

 13 12  0  0  0  0            999 V2000
    4.3974    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6829   -0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8250   -0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6039    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9684    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2539    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6829    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
    0.1105    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5395    1.2375    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.5395    0.4125    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.1105    1.2375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.8250    1.6500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  6  5  1  0  0  0  0
  7  1  1  0  0  0  0
  7  2  1  0  0  0  0
  7  5  1  0  0  0  0
  8  3  1  0  0  0  0
  9  4  1  0  0  0  0
  9  8  1  0  0  0  0
 11  6  1  0  0  0  0
 11  8  1  0  0  0  0
 11 10  1  0  0  0  0
 12  9  2  0  0  0  0
 13 10  2  0  0  0  0
M  END
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3D MOL for NP0337945 (3-[(3-Methylbutyl)nitrosoamino]-2-butanone)

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3D SDF for NP0337945 (3-[(3-Methylbutyl)nitrosoamino]-2-butanone)

  Mrv2104 05262315412D          

 13 12  0  0  0  0            999 V2000
    4.3974    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6829   -0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8250   -0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6039    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9684    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2539    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6829    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
    0.1105    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5395    1.2375    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.5395    0.4125    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.1105    1.2375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.8250    1.6500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  6  5  1  0  0  0  0
  7  1  1  0  0  0  0
  7  2  1  0  0  0  0
  7  5  1  0  0  0  0
  8  3  1  0  0  0  0
  9  4  1  0  0  0  0
  9  8  1  0  0  0  0
 11  6  1  0  0  0  0
 11  8  1  0  0  0  0
 11 10  1  0  0  0  0
 12  9  2  0  0  0  0
 13 10  2  0  0  0  0
M  END
> <DATABASE_ID>
NP0337945

> <DATABASE_NAME>
NP-MRD

> <SMILES>
CC(C)CCN(N=O)C(C)C(C)=O

> <INCHI_IDENTIFIER>
InChI=1/C9H18N2O2/c1-7(2)5-6-11(10-13)8(3)9(4)12/h7-8H,5-6H2,1-4H3

> <INCHI_KEY>
SJEKZTPKCBODER-UHFFFAOYNA-N

> <FORMULA>
C9H18N2O2

> <MOLECULAR_WEIGHT>
186.255

> <EXACT_MASS>
186.136827828

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_ATOM_COUNT>
31

> <JCHEM_AVERAGE_POLARIZABILITY>
20.693819696900427

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
3-[(3-methylbutyl)(nitroso)amino]butan-2-one

> <JCHEM_LOGP>
2.0259050066666666

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
18.457896769750295

> <JCHEM_PKA_STRONGEST_BASIC>
2.946161701642489

> <JCHEM_POLAR_SURFACE_AREA>
49.74

> <JCHEM_REFRACTIVITY>
52.60230000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
6

> <JCHEM_RULE_OF_FIVE>
1

> <JCHEM_TRADITIONAL_IUPAC>
3-[(3-methylbutyl)(nitroso)amino]butan-2-one

> <JCHEM_VEBER_RULE>
0

$$$$

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3D-SDF for NP0337945 (3-[(3-Methylbutyl)nitrosoamino]-2-butanone)
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PDB for NP0337945 (3-[(3-Methylbutyl)nitrosoamino]-2-butanone)
HEADER    PROTEIN                                 26-MAY-23   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   26-MAY-23         0                                  
HETATM    1  C   UNK     0       8.208   0.770   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       6.875  -1.540   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       1.540  -1.540   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      -1.127   0.000   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       5.541   0.770   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       4.207   0.000   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       6.875   0.000   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       1.540   0.000   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       0.206   0.770   0.000  0.00  0.00           C+0
HETATM   10  N   UNK     0       2.874   2.310   0.000  0.00  0.00           N+0
HETATM   11  N   UNK     0       2.874   0.770   0.000  0.00  0.00           N+0
HETATM   12  O   UNK     0       0.206   2.310   0.000  0.00  0.00           O+0
HETATM   13  O   UNK     0       1.540   3.080   0.000  0.00  0.00           O+0
CONECT    1    7                                                            
CONECT    2    7                                                            
CONECT    3    8                                                            
CONECT    4    9                                                            
CONECT    5    6    7                                                       
CONECT    6    5   11                                                       
CONECT    7    1    2    5                                                  
CONECT    8    3    9   11                                                  
CONECT    9    4    8   12                                                  
CONECT   10   11   13                                                       
CONECT   11    6    8   10                                                  
CONECT   12    9                                                            
CONECT   13   10                                                            
MASTER        0    0    0    0    0    0    0    0   13    0   24    0
END

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3D PDB for NP0337945 (3-[(3-Methylbutyl)nitrosoamino]-2-butanone)
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SMILES for NP0337945 (3-[(3-Methylbutyl)nitrosoamino]-2-butanone)
CC(C)CCN(N=O)C(C)C(C)=O
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INCHI for NP0337945 (3-[(3-Methylbutyl)nitrosoamino]-2-butanone)
InChI=1/C9H18N2O2/c1-7(2)5-6-11(10-13)8(3)9(4)12/h7-8H,5-6H2,1-4H3
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SynonymsNot Available
Chemical FormulaC9H18N2O2
Average Mass186.2550 Da
Monoisotopic Mass186.13683 Da
IUPAC Name3-[(3-methylbutyl)(nitroso)amino]butan-2-one
Traditional Name3-[(3-methylbutyl)(nitroso)amino]butan-2-one
CAS Registry NumberNot Available
SMILES
CC(C)CCN(N=O)C(C)C(C)=O
InChI Identifier
InChI=1/C9H18N2O2/c1-7(2)5-6-11(10-13)8(3)9(4)12/h7-8H,5-6H2,1-4H3
InChI KeySJEKZTPKCBODER-UHFFFAOYNA-N
Experimental Spectra
Not Available
Predicted Spectra
Not Available
Chemical Shift Submissions
Not Available
Species
Species of OriginNot Available
Chemical Taxonomy
ClassificationNot classified
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
logP2.03ChemAxon
pKa (Strongest Acidic)18.46ChemAxon
pKa (Strongest Basic)2.95ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count3ChemAxon
Hydrogen Donor Count0ChemAxon
Polar Surface Area49.74 ŲChemAxon
Rotatable Bond Count6ChemAxon
Refractivity52.6 m³·mol⁻¹ChemAxon
Polarizability20.69 ųChemAxon
Number of Rings0ChemAxon
BioavailabilityYesChemAxon
Rule of FiveYesChemAxon
Ghose FilterYesChemAxon
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