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Showing NP-Card for 2,2-Dibromo-2-cyanoacetamide (NP0337389)

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Record Information
Version2.0
Created at2024-09-11 10:37:27 UTC
Updated at2024-09-11 10:37:28 UTC
NP-MRD IDNP0337389
Secondary Accession NumbersNone
Natural Product Identification
Common Name2,2-Dibromo-2-cyanoacetamide
Description2,2-Dibromo-2-cyanoacetamide, also known as 2,2-dibromo-3-nitrilopropionamide or 2-cyano-2,2-dibromo-acetamide, belongs to the class of organic compounds known as primary carboxylic acid amides. Primary carboxylic acid amides are compounds comprising primary carboxylic acid amide functional group, with the general structure RC(=O)NH2. 2,2-Dibromo-2-cyanoacetamide is a weakly acidic compound (based on its pKa).
Structure
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MOLSDFPDBSMILESInChI

MOL for NP0337389 (2,2-Dibromo-2-cyanoacetamide)


  Mrv0541 02241217172D          

  8  7  0  0  0  0            999 V2000
   -0.2469   -0.9851    0.0000 Br  0  0  0  0  0  0  0  0  0  0  0  0
   -0.2469   -0.1642    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0679   -0.2463    0.0000 Br  0  0  0  0  0  0  0  0  0  0  0  0
   -1.0679    0.9851    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3291    0.6567    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9023   -0.9851    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.5740   -0.2463    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0679    0.3283    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  2  5  1  0  0  0  0
  2  7  1  0  0  0  0
  4  5  3  0  0  0  0
  6  7  2  0  0  0  0
  7  8  1  0  0  0  0
M  END
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3D MOL for NP0337389 (2,2-Dibromo-2-cyanoacetamide)

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3D SDF for NP0337389 (2,2-Dibromo-2-cyanoacetamide)

  Mrv0541 02241217172D          

  8  7  0  0  0  0            999 V2000
   -0.2469   -0.9851    0.0000 Br  0  0  0  0  0  0  0  0  0  0  0  0
   -0.2469   -0.1642    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0679   -0.2463    0.0000 Br  0  0  0  0  0  0  0  0  0  0  0  0
   -1.0679    0.9851    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3291    0.6567    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9023   -0.9851    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.5740   -0.2463    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0679    0.3283    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  2  5  1  0  0  0  0
  2  7  1  0  0  0  0
  4  5  3  0  0  0  0
  6  7  2  0  0  0  0
  7  8  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0337389

> <DATABASE_NAME>
NP-MRD

> <SMILES>
NC(=O)C(Br)(Br)C#N

> <INCHI_IDENTIFIER>
InChI=1S/C3H2Br2N2O/c4-3(5,1-6)2(7)8/h(H2,7,8)

> <INCHI_KEY>
UUIVKBHZENILKB-UHFFFAOYSA-N

> <FORMULA>
C3H2Br2N2O

> <MOLECULAR_WEIGHT>
241.869

> <EXACT_MASS>
239.85338799

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_AVERAGE_POLARIZABILITY>
13.64194646612745

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
2,2-dibromo-2-cyanoacetamide

> <ALOGPS_LOGP>
0.64

> <JCHEM_LOGP>
0.24330146

> <ALOGPS_LOGS>
-1.87

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
4.435937040976352

> <JCHEM_POLAR_SURFACE_AREA>
66.88

> <JCHEM_REFRACTIVITY>
35.378299999999996

> <JCHEM_ROTATABLE_BOND_COUNT>
1

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
3.29e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
2,2-dibromo-2-cyanoacetamide

> <JCHEM_VEBER_RULE>
0

$$$$

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3D-SDF for NP0337389 (2,2-Dibromo-2-cyanoacetamide)
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PDB for NP0337389 (2,2-Dibromo-2-cyanoacetamide)
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 Br   UNK     0      -0.461  -1.839   0.000  0.00  0.00          Br+0
HETATM    2  C   UNK     0      -0.461  -0.307   0.000  0.00  0.00           C+0
HETATM    3 Br   UNK     0      -1.993  -0.460   0.000  0.00  0.00          Br+0
HETATM    4  N   UNK     0      -1.993   1.839   0.000  0.00  0.00           N+0
HETATM    5  C   UNK     0      -0.614   1.226   0.000  0.00  0.00           C+0
HETATM    6  O   UNK     0       1.684  -1.839   0.000  0.00  0.00           O+0
HETATM    7  C   UNK     0       1.071  -0.460   0.000  0.00  0.00           C+0
HETATM    8  N   UNK     0       1.993   0.613   0.000  0.00  0.00           N+0
CONECT    1    2                                                            
CONECT    2    1    3    5    7                                             
CONECT    3    2                                                            
CONECT    4    5                                                            
CONECT    5    2    4                                                       
CONECT    6    7                                                            
CONECT    7    2    6    8                                                  
CONECT    8    7                                                            
MASTER        0    0    0    0    0    0    0    0    8    0   14    0
END

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3D PDB for NP0337389 (2,2-Dibromo-2-cyanoacetamide)
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SMILES for NP0337389 (2,2-Dibromo-2-cyanoacetamide)
NC(=O)C(Br)(Br)C#N
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INCHI for NP0337389 (2,2-Dibromo-2-cyanoacetamide)
InChI=1S/C3H2Br2N2O/c4-3(5,1-6)2(7)8/h(H2,7,8)
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Synonyms
ValueSource
2, 2-Dibromo-2-carbamoylacetonitrileHMDB
2,2-Dibromo-2-carbamoylacetonitrileHMDB
2,2-Dibromo-2-cyano-acetamideHMDB
2,2-Dibromo-2-cyanoacetamide, 9ciHMDB
2,2-Dibromo-3-nitrilopropionamideHMDB
2-Cyano-2,2-dibromo-acetamideHMDB
DbnpaHMDB
Dibromocyano acetic acid amideHMDB
DibromocyanoacetamideHMDB
XD-7287l AntimicrobialHMDB
2,2-Dibromo-2-cyanoethanimidateGenerator
Chemical FormulaC3H2Br2N2O
Average Mass241.8690 Da
Monoisotopic Mass239.85339 Da
IUPAC Name2,2-dibromo-2-cyanoacetamide
Traditional Name2,2-dibromo-2-cyanoacetamide
CAS Registry NumberNot Available
SMILES
NC(=O)C(Br)(Br)C#N
InChI Identifier
InChI=1S/C3H2Br2N2O/c4-3(5,1-6)2(7)8/h(H2,7,8)
InChI KeyUUIVKBHZENILKB-UHFFFAOYSA-N
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 organic compounds known as primary carboxylic acid amides. Primary carboxylic acid amides are compounds comprising primary carboxylic acid amide functional group, with the general structure RC(=O)NH2.
KingdomOrganic compounds  
Super ClassOrganic acids and derivatives  
ClassCarboxylic acids and derivatives  
Sub ClassCarboxylic acid derivatives  
Direct ParentPrimary carboxylic acid amides  
Alternative Parents
Substituents
  • Primary carboxylic acid amide
    • 

  • Carbonitrile
    • 

  • Nitrile
    • 

  • Alkyl bromide
    • 

  • Organic oxide
    • 

  • Hydrocarbon derivative
    • 

  • Organopnictogen compound
    • 

  • Organooxygen compound
    • 

  • Organonitrogen compound
    • 

  • Organobromide
    • 

  • Organohalogen compound
    • 

  • Organic oxygen compound
    • 

  • Organic nitrogen compound
    • 

  • Carbonyl group
    • 

  • Alkyl halide
    • 

  • 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
logP0.64ALOGPS
logP0.24ChemAxon
logS-1.9ALOGPS
pKa (Strongest Acidic)4.44ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count2ChemAxon
Hydrogen Donor Count1ChemAxon
Polar Surface Area66.88 ŲChemAxon
Rotatable Bond Count1ChemAxon
Refractivity35.38 m³·mol⁻¹ChemAxon
Polarizability13.64 ųChemAxon
Number of Rings0ChemAxon
BioavailabilityYesChemAxon
Rule of FiveYesChemAxon
Ghose FilterNoChemAxon
Veber's RuleNoChemAxon
MDDR-like RuleNoChemAxon
HMDB IDHMDB0034616  
DrugBank IDNot Available
Phenol Explorer Compound IDNot Available
FoodDB IDFDB013134  
KNApSAcK IDNot Available
Chemspider ID23422  
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkDBNPA  
METLIN IDNot Available
PubChem Compound25059  
PDB IDNot Available
ChEBI IDNot Available
Good Scents IDNot Available
References
General ReferencesNot Available