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Showing NP-Card for Potassium nitrite (KNO2) (NP0334831)

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Record Information
Version2.0
Created at2024-09-10 22:40:57 UTC
Updated at2024-09-10 22:40:58 UTC
NP-MRD IDNP0334831
Secondary Accession NumbersNone
Natural Product Identification
Common NamePotassium nitrite (KNO2)
DescriptionNot Available
Structure
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MOLSDFPDBSMILESInChI

MOL for NP0334831 (Potassium nitrite (KNO2))


  Mrv0541 02241205142D          

  4  2  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 K   0  3  0  0  0  0  0  0  0  0  0  0
    2.1214    0.1375    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    2.8359   -0.2750    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.5504    0.1375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
M  CHG  2   1   1   2  -1
M  END
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3D MOL for NP0334831 (Potassium nitrite (KNO2))

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3D SDF for NP0334831 (Potassium nitrite (KNO2))

  Mrv0541 02241205142D          

  4  2  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 K   0  3  0  0  0  0  0  0  0  0  0  0
    2.1214    0.1375    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    2.8359   -0.2750    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.5504    0.1375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
M  CHG  2   1   1   2  -1
M  END
> <DATABASE_ID>
NP0334831

> <DATABASE_NAME>
NP-MRD

> <SMILES>
[K+].[O-]N=O

> <INCHI_IDENTIFIER>
InChI=1S/K.HNO2/c;2-1-3/h;(H,2,3)/q+1;/p-1

> <INCHI_KEY>
BXNHTSHTPBPRFX-UHFFFAOYSA-M

> <FORMULA>
KNO2

> <MOLECULAR_WEIGHT>
85.1038

> <EXACT_MASS>
84.95661011

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_AVERAGE_POLARIZABILITY>
2.4448587770475987

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
potassium nitrite

> <JCHEM_LOGP>
0.166137638

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA_STRONGEST_ACIDIC>
3.320000070774052

> <JCHEM_PKA_STRONGEST_BASIC>
-3.4679102843579623

> <JCHEM_POLAR_SURFACE_AREA>
52.49

> <JCHEM_REFRACTIVITY>
7.6

> <JCHEM_ROTATABLE_BOND_COUNT>
0

> <JCHEM_RULE_OF_FIVE>
1

> <JCHEM_TRADITIONAL_IUPAC>
potassium nitrite

> <JCHEM_VEBER_RULE>
0

$$$$

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3D-SDF for NP0334831 (Potassium nitrite (KNO2))
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PDB for NP0334831 (Potassium nitrite (KNO2))
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  K   UNK     0       0.000   0.000   0.000  0.00  0.00           K+1
HETATM    2  O   UNK     0       3.960   0.257   0.000  0.00  0.00           O-1
HETATM    3  N   UNK     0       5.294  -0.513   0.000  0.00  0.00           N+0
HETATM    4  O   UNK     0       6.627   0.257   0.000  0.00  0.00           O+0
CONECT    2    3                                                            
CONECT    3    2    4                                                       
CONECT    4    3                                                            
MASTER        0    0    0    0    0    0    0    0    4    0    4    0
END

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3D PDB for NP0334831 (Potassium nitrite (KNO2))
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SMILES for NP0334831 (Potassium nitrite (KNO2))
[K+].[O-]N=O
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INCHI for NP0334831 (Potassium nitrite (KNO2))
InChI=1S/K.HNO2/c;2-1-3/h;(H,2,3)/q+1;/p-1
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SynonymsNot Available
Chemical FormulaKNO2
Average Mass85.1038 Da
Monoisotopic Mass84.95661 Da
IUPAC Namepotassium nitrite
Traditional Namepotassium nitrite
CAS Registry NumberNot Available
SMILES
[K+].[O-]N=O
InChI Identifier
InChI=1S/K.HNO2/c;2-1-3/h;(H,2,3)/q+1;/p-1
InChI KeyBXNHTSHTPBPRFX-UHFFFAOYSA-M
Experimental Spectra
Not Available
Predicted Spectra
Not Available
Chemical Shift Submissions
Not Available
Species
Species of OriginNot Available
Chemical Taxonomy
Description Belongs to the class of inorganic compounds known as alkali metal nitrites. These are inorganic compounds in which the largest oxoanion is nitrite, and in which the heaviest atom not in an oxoanion is an alkali metal.
KingdomInorganic compounds  
Super ClassMixed metal/non-metal compounds  
ClassAlkali metal oxoanionic compounds  
Sub ClassAlkali metal nitrites  
Direct ParentAlkali metal nitrites  
Alternative Parents
Substituents
  • Alkali metal nitrite
    • 

  • Inorganic nitrite
    • 

  • Inorganic oxide
    • 

  • Inorganic salt
Molecular FrameworkNot Available
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
logP0.17ChemAxon
pKa (Strongest Acidic)3.32ChemAxon
pKa (Strongest Basic)-3.5ChemAxon
Physiological Charge-1ChemAxon
Hydrogen Acceptor Count3ChemAxon
Hydrogen Donor Count0ChemAxon
Polar Surface Area52.49 ŲChemAxon
Rotatable Bond Count0ChemAxon
Refractivity7.6 m³·mol⁻¹ChemAxon
Polarizability2.44 ųChemAxon
Number of Rings0ChemAxon
BioavailabilityYesChemAxon
Rule of FiveYesChemAxon
Ghose FilterNoChemAxon
Veber's RuleNoChemAxon
MDDR-like RuleNoChemAxon
HMDB IDNot Available
DrugBank IDDB11162  
Phenol Explorer Compound IDNot Available
FoodDB IDFDB015408  
KNApSAcK IDNot Available
Chemspider IDNot Available
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem Compound24449  
PDB IDNot Available
ChEBI IDNot Available
Good Scents IDNot Available
References
General ReferencesNot Available