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Showing NP-Card for 4-formylbenzamide (NP0148781)

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Record Information
Version2.0
Created at2022-09-02 04:35:06 UTC
Updated at2022-09-02 04:35:06 UTC
NP-MRD IDNP0148781
Secondary Accession NumbersNone
Natural Product Identification
Common Name4-formylbenzamide
Description4-Formylbenzamide belongs to the class of organic compounds known as benzamides. These are organic compounds containing a carboxamido substituent attached to a benzene ring. 4-formylbenzamide is found in Allagopappus dichotomus. 4-formylbenzamide was first documented in 2011 (PMID: 21749133). Based on a literature review a small amount of articles have been published on 4-formylbenzamide (PMID: 32232239) (PMID: 29314858).
Structure
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MOL3D MOLSDFPDBSMILESInChI

MOL for NP0148781 (4-formylbenzamide)


  Mrv1652309022206352D          

 11 11  0  0  0  0            999 V2000
    0.0000    2.4750    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    2.4750    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -1.6500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.8250    0.0000 C   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
  5  6  1  0  0  0  0
  6  7  2  0  0  0  0
  7  8  1  0  0  0  0
  8  9  2  0  0  0  0
  7 10  1  0  0  0  0
 10 11  2  0  0  0  0
  4 11  1  0  0  0  0
M  END
Download

3D MOL for NP0148781 (4-formylbenzamide)

     RDKit          3D

 18 18  0  0  0  0  0  0  0  0999 V2000
   -3.2943    0.2162    0.3243 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3236   -0.7556   -0.0181 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7383   -1.9067   -0.2966 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8977   -0.4154   -0.0417 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4573    0.8547    0.2671 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8879    1.1580    0.2401 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8592    0.2342   -0.0894 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2759    0.5759   -0.1118 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6014    1.7510    0.1805 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4027   -1.0378   -0.3973 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0605   -1.3493   -0.3728 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0537    0.9055    1.0608 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2368    0.2857   -0.1151 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2055    1.5917    0.5277 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2331    2.1534    0.4820 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0455   -0.1249   -0.3643 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1473   -1.7924   -0.6625 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3064   -2.3444   -0.6129 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  2  0
  2  4  1  0
  4  5  2  0
  5  6  1  0
  6  7  2  0
  7  8  1  0
  8  9  2  0
  7 10  1  0
 10 11  2  0
 11  4  1  0
  1 12  1  0
  1 13  1  0
  5 14  1  0
  6 15  1  0
  8 16  1  0
 10 17  1  0
 11 18  1  0
M  END
Download

3D SDF for NP0148781 (4-formylbenzamide)


  Mrv1652309022206352D          

 11 11  0  0  0  0            999 V2000
    0.0000    2.4750    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    2.4750    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -1.6500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.8250    0.0000 C   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
  5  6  1  0  0  0  0
  6  7  2  0  0  0  0
  7  8  1  0  0  0  0
  8  9  2  0  0  0  0
  7 10  1  0  0  0  0
 10 11  2  0  0  0  0
  4 11  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0148781

> <DATABASE_NAME>
NP-MRD

> <SMILES>
NC(=O)C1=CC=C(C=O)C=C1

> <INCHI_IDENTIFIER>
InChI=1S/C8H7NO2/c9-8(11)7-3-1-6(5-10)2-4-7/h1-5H,(H2,9,11)

> <INCHI_KEY>
QWDCXCRLPNMJIH-UHFFFAOYSA-N

> <FORMULA>
C8H7NO2

> <MOLECULAR_WEIGHT>
149.149

> <EXACT_MASS>
149.047678469

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_ATOM_COUNT>
18

> <JCHEM_AVERAGE_POLARIZABILITY>
14.616890462792451

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
4-formylbenzamide

> <ALOGPS_LOGP>
0.20

> <JCHEM_LOGP>
0.536388455

> <ALOGPS_LOGS>
-2.09

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
13.974935154251803

> <JCHEM_PKA_STRONGEST_BASIC>
-0.5043357886793886

> <JCHEM_POLAR_SURFACE_AREA>
60.160000000000004

> <JCHEM_REFRACTIVITY>
41.7204

> <JCHEM_ROTATABLE_BOND_COUNT>
2

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.20e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
4-formylbenzamide

> <JCHEM_VEBER_RULE>
0

$$$$
Download

3D-SDF for NP0148781 (4-formylbenzamide)

Download
PDB for NP0148781 (4-formylbenzamide)
HEADER    PROTEIN                                 02-SEP-22   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   02-SEP-22         0                                  
HETATM    1  N   UNK     0       0.000   4.620   0.000  0.00  0.00           N+0
HETATM    2  C   UNK     0       1.334   3.850   0.000  0.00  0.00           C+0
HETATM    3  O   UNK     0       2.667   4.620   0.000  0.00  0.00           O+0
HETATM    4  C   UNK     0       1.334   2.310   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       2.667   1.540   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       2.667  -0.000   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       1.334  -0.770   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       1.334  -2.310   0.000  0.00  0.00           C+0
HETATM    9  O   UNK     0       2.667  -3.080   0.000  0.00  0.00           O+0
HETATM   10  C   UNK     0       0.000   0.000   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       0.000   1.540   0.000  0.00  0.00           C+0
CONECT    1    2                                                            
CONECT    2    1    3    4                                                  
CONECT    3    2                                                            
CONECT    4    2    5   11                                                  
CONECT    5    4    6                                                       
CONECT    6    5    7                                                       
CONECT    7    6    8   10                                                  
CONECT    8    7    9                                                       
CONECT    9    8                                                            
CONECT   10    7   11                                                       
CONECT   11   10    4                                                       
MASTER        0    0    0    0    0    0    0    0   11    0   22    0
END

Download
3D PDB for NP0148781 (4-formylbenzamide)
Download
SMILES for NP0148781 (4-formylbenzamide)
NC(=O)C1=CC=C(C=O)C=C1
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INCHI for NP0148781 (4-formylbenzamide)
InChI=1S/C8H7NO2/c9-8(11)7-3-1-6(5-10)2-4-7/h1-5H,(H2,9,11)
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View in JSmol
SynonymsNot Available
Chemical FormulaC8H7NO2
Average Mass149.1490 Da
Monoisotopic Mass149.04768 Da
IUPAC Name4-formylbenzamide
Traditional Name4-formylbenzamide
CAS Registry NumberNot Available
SMILES
NC(=O)C1=CC=C(C=O)C=C1
InChI Identifier
InChI=1S/C8H7NO2/c9-8(11)7-3-1-6(5-10)2-4-7/h1-5H,(H2,9,11)
InChI KeyQWDCXCRLPNMJIH-UHFFFAOYSA-N
Experimental Spectra
Not Available
Predicted Spectra
Spectrum TypeDescriptionDepositor IDDepositor OrganizationDepositorDeposition DateView
1D NMR13C NMR Spectrum (1D, 25 MHz, H2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR1H NMR Spectrum (1D, 100 MHz, H2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR13C NMR Spectrum (1D, 252 MHz, H2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR1H NMR Spectrum (1D, 1000 MHz, H2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR13C NMR Spectrum (1D, 50 MHz, H2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR1H NMR Spectrum (1D, 200 MHz, H2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR13C NMR Spectrum (1D, 75 MHz, H2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR1H NMR Spectrum (1D, 300 MHz, H2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR13C NMR Spectrum (1D, 101 MHz, H2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR1H NMR Spectrum (1D, 400 MHz, H2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR13C NMR Spectrum (1D, 126 MHz, H2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR1H NMR Spectrum (1D, 500 MHz, H2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR13C NMR Spectrum (1D, 151 MHz, H2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR1H NMR Spectrum (1D, 600 MHz, H2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR13C NMR Spectrum (1D, 176 MHz, H2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR1H NMR Spectrum (1D, 700 MHz, H2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR13C NMR Spectrum (1D, 201 MHz, H2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR1H NMR Spectrum (1D, 800 MHz, H2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR13C NMR Spectrum (1D, 226 MHz, H2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR1H NMR Spectrum (1D, 900 MHz, H2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
Chemical Shift Submissions
Not Available
Species
Species of Origin
Species NameSourceReference
Allagopappus dichotomusLOTUS Database
Chemical Taxonomy
Description Belongs to the class of organic compounds known as benzamides. These are organic compounds containing a carboxamido substituent attached to a benzene ring.
KingdomOrganic compounds  
Super ClassBenzenoids  
ClassBenzene and substituted derivatives  
Sub ClassBenzoic acids and derivatives  
Direct ParentBenzamides  
Alternative Parents
Substituents
  • Benzamide
    • 

  • Benzoyl
    • 

  • Benzaldehyde
    • 

  • Aryl-aldehyde
    • 

  • Primary carboxylic acid amide
    • 

  • Carboxamide group
    • 

  • Carboxylic acid derivative
    • 

  • Organic nitrogen compound
    • 

  • Organic oxygen compound
    • 

  • Organic oxide
    • 

  • Hydrocarbon derivative
    • 

  • Organooxygen compound
    • 

  • Organonitrogen compound
    • 

  • Aldehyde
    • 

  • Aromatic homomonocyclic compound
Molecular FrameworkAromatic homomonocyclic 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
logP0.2ALOGPS
logP0.54ChemAxon
logS-2.1ALOGPS
pKa (Strongest Acidic)13.97ChemAxon
pKa (Strongest Basic)-0.5ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count2ChemAxon
Hydrogen Donor Count1ChemAxon
Polar Surface Area60.16 ŲChemAxon
Rotatable Bond Count2ChemAxon
Refractivity41.72 m³·mol⁻¹ChemAxon
Polarizability14.62 ųChemAxon
Number of Rings1ChemAxon
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 ID9919494  
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem Compound11744790  
PDB IDNot Available
ChEBI IDNot Available
Good Scents IDNot Available
References
General References
  1. Qian Y, Altamimi A, Yates SA, Sarkar S, Cochran M, Zhou M, Levi-Polyachenko N, Matson JB: H(2)S-releasing amphiphilic dipeptide hydrogels are potent S. aureus biofilm disruptors. Biomater Sci. 2020 May 7;8(9):2564-2576. doi: 10.1039/d0bm00241k. Epub 2020 Mar  31. [PubMed:32232239  ] 
  2. Aghevlian S, Lu Y, Winnik MA, Hedley DW, Reilly RM: Panitumumab Modified with Metal-Chelating Polymers (MCP) Complexed to (111)In and (177)Lu-An EGFR-Targeted Theranostic for Pancreatic Cancer. Mol Pharm. 2018 Mar 5;15(3):1150-1159. doi: 10.1021/acs.molpharmaceut.7b01000.  Epub 2018 Jan 30. [PubMed:29314858  ] 
  3. Gundlach CW 4th, Caivano A, Cabreira-Hansen Mda G, Gahremanpour A, Brown WS, Zheng Y, McIntyre BW, Willerson JT, Dixon RA, Perin EC, Woodside DG: Synthesis and evaluation of an anti-MLC1 x anti-CD90 bispecific antibody for targeting and retaining bone-marrow-derived multipotent stromal cells in infarcted myocardium. Bioconjug Chem. 2011 Aug 17;22(8):1706-14. doi: 10.1021/bc200309h. Epub 2011 Aug  2. [PubMed:21749133  ] 
  4. LOTUS database [Link]