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Showing NP-Card for Methacrylamide (NP0137284)

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Record Information
Version2.0
Created at2022-05-30 16:47:42 UTC
Updated at2022-05-30 16:47:42 UTC
NP-MRD IDNP0137284
Secondary Accession NumbersNone
Natural Product Identification
Common NameMethacrylamide
DescriptionMethacrylamide 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. Methacrylamide is an extremely weak basic (essentially neutral) compound (based on its pKa). Methacrylamide is an industrial chemical used in the production of polymers and copolymers.
Structure
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MOLSDFPDBSMILESInChI

MOL for NP0137284 (Methacrylamide)


  Mrv1533004181500242D          

  6  5  0  0  0  0            999 V2000
    0.8250    1.4289    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2375    0.7145    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
    0.8250    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2375   -0.7145    0.0000 O   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
  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
  2  4  1  0  0  0  0
  4  5  2  0  0  0  0
  4  6  1  0  0  0  0
M  END
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3D MOL for NP0137284 (Methacrylamide)

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3D SDF for NP0137284 (Methacrylamide)

  Mrv1533004181500242D          

  6  5  0  0  0  0            999 V2000
    0.8250    1.4289    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2375    0.7145    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
    0.8250    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2375   -0.7145    0.0000 O   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
  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
  2  4  1  0  0  0  0
  4  5  2  0  0  0  0
  4  6  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0137284

> <DATABASE_NAME>
NP-MRD

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

> <INCHI_IDENTIFIER>
InChI=1S/C4H7NO/c1-3(2)4(5)6/h1H2,2H3,(H2,5,6)

> <INCHI_KEY>
FQPSGWSUVKBHSU-UHFFFAOYSA-N

> <FORMULA>
C4H7NO

> <MOLECULAR_WEIGHT>
85.106

> <EXACT_MASS>
85.052763849

> <JCHEM_ACCEPTOR_COUNT>
1

> <JCHEM_ATOM_COUNT>
13

> <JCHEM_AVERAGE_POLARIZABILITY>
8.780945010072147

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
2-methylprop-2-enamide

> <ALOGPS_LOGP>
-0.43

> <JCHEM_LOGP>
0.12155516833333338

> <ALOGPS_LOGS>
0.29

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
16.770420012368252

> <JCHEM_PKA_STRONGEST_BASIC>
-0.07692139534918818

> <JCHEM_POLAR_SURFACE_AREA>
43.09

> <JCHEM_REFRACTIVITY>
23.4707

> <JCHEM_ROTATABLE_BOND_COUNT>
1

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.68e+02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
methacrylamide

> <JCHEM_VEBER_RULE>
0

$$$$

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3D-SDF for NP0137284 (Methacrylamide)
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PDB for NP0137284 (Methacrylamide)
HEADER    PROTEIN                                 18-APR-15   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   18-APR-15         0                                  
HETATM    1  C   UNK     0       1.540   2.667   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       2.310   1.334   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       3.850   1.334   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  O   UNK     0       2.310  -1.334   0.000  0.00  0.00           O+0
HETATM    6  N   UNK     0       0.000   0.000   0.000  0.00  0.00           N+0
CONECT    1    2                                                            
CONECT    2    1    3    4                                                  
CONECT    3    2                                                            
CONECT    4    2    5    6                                                  
CONECT    5    4                                                            
CONECT    6    4                                                            
MASTER        0    0    0    0    0    0    0    0    6    0   10    0
END

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3D PDB for NP0137284 (Methacrylamide)
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SMILES for NP0137284 (Methacrylamide)
CC(=C)C(N)=O
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INCHI for NP0137284 (Methacrylamide)
InChI=1S/C4H7NO/c1-3(2)4(5)6/h1H2,2H3,(H2,5,6)
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View in JSmol
Synonyms
ValueSource
2-MethylacrylamideChEBI
alpha-Methyl acrylic amideChEBI
Methacrylic acid amideChEBI
Methacrylic amideChEBI
a-Methyl acrylic amideGenerator
Α-methyl acrylic amideGenerator
Methacrylate amideGenerator
Chemical FormulaC4H7NO
Average Mass85.1060 Da
Monoisotopic Mass85.05276 Da
IUPAC Name2-methylprop-2-enamide
Traditional Namemethacrylamide
CAS Registry NumberNot Available
SMILES
CC(=C)C(N)=O
InChI Identifier
InChI=1S/C4H7NO/c1-3(2)4(5)6/h1H2,2H3,(H2,5,6)
InChI KeyFQPSGWSUVKBHSU-UHFFFAOYSA-N
Experimental Spectra
Spectrum TypeDescriptionDepositor EmailDepositor OrganizationDepositorDeposition DateView
1D NMR1H NMR Spectrum (1D, 90 MHz, CDCl3, experimental)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR13C NMR Spectrum (1D, 15.09 MHz, CDCl3, experimental)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
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
    • 

  • Organic nitrogen compound
    • 

  • Organic oxygen compound
    • 

  • Organopnictogen compound
    • 

  • Organic oxide
    • 

  • Hydrocarbon derivative
    • 

  • Organooxygen compound
    • 

  • Organonitrogen compound
    • 

  • Carbonyl group
    • 

  • Aliphatic acyclic compound
Molecular FrameworkAliphatic acyclic compounds
External Descriptors
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
logP-0.43ALOGPS
logP0.12ChemAxon
logS0.29ALOGPS
pKa (Strongest Acidic)16.77ChemAxon
pKa (Strongest Basic)-0.077ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count1ChemAxon
Hydrogen Donor Count1ChemAxon
Polar Surface Area43.09 ŲChemAxon
Rotatable Bond Count1ChemAxon
Refractivity23.47 m³·mol⁻¹ChemAxon
Polarizability8.78 ųChemAxon
Number of Rings0ChemAxon
BioavailabilityYesChemAxon
Rule of FiveYesChemAxon
Ghose FilterNoChemAxon
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 LinkMethacrylamide  
METLIN IDNot Available
PubChem Compound6595  
PDB IDNot Available
ChEBI ID51759  
Good Scents IDNot Available
References
General ReferencesNot Available