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Showing NP-Card for n-Phenylformamide (NP0081872)

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Record Information
Version2.0
Created at2022-04-29 02:56:18 UTC
Updated at2022-04-29 02:56:18 UTC
NP-MRD IDNP0081872
Secondary Accession NumbersNone
Natural Product Identification
Common Namen-Phenylformamide
DescriptionFormanilide, also known as formamidobenzene or phenyl formamide, belongs to the class of organic compounds known as anilides. These are organic heterocyclic compounds derived from oxoacids RkE(=O)l(OH)m (l not 0) by replacing an OH group by the NHPh group or derivative formed by ring substitution. Formanilide is the organic compound with the formula C6H5N(H)CHO. The compound is an additive in rubber products as well as a common synthetic intermediate. Formanilide is an extremely weak basic (essentially neutral) compound (based on its pKa). It is the formamide of aniline. Dehydration of formanilide gives phenylisocyanide. For example it is a precursor to the fungicide mepanipyrim. n-Phenylformamide is found in Citrus aurantifolia , Citrus aurantium , Citrus limon , Citrus paradisi , Citrus reticulata and Citrus sinensis . n-Phenylformamide was first documented in 2001 (PMID: 11148121). It is a colorless solid.
Structure
Thumb
MOL3D MOLSDFPDBSMILESInChI

MOL for NP0081872 (n-Phenylformamide)


  Mrv0541 05041403452D          

  9  9  0  0  0  0            999 V2000
    0.7145   -0.4125    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
   -0.0000    0.0000    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
    0.0000    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.4750    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
    0.7145    2.0625    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    3.3000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  2  0  0  0  0
  3  1  1  0  0  0  0
  4  2  1  0  0  0  0
  5  3  2  0  0  0  0
  7  4  2  0  0  0  0
  7  5  1  0  0  0  0
  8  6  2  0  0  0  0
  8  7  1  0  0  0  0
  6  9  1  4  0  0  0
M  END
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3D MOL for NP0081872 (n-Phenylformamide)

     RDKit          3D

 16 16  0  0  0  0  0  0  0  0999 V2000
    3.7601   -0.7461    0.4669 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4407   -0.3650    0.5440 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6146   -0.7182   -0.3633 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.2322   -0.3257   -0.2935 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7538   -1.2151    0.0561 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0648   -0.7901    0.1089 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4517    0.5059   -0.1757 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4554    1.4031   -0.5286 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1455    0.9748   -0.5803 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5501   -0.1000    0.4774 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0924    0.2283    1.3599 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4681   -2.2346    0.2823 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8414   -1.5135    0.3901 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4824    0.7900   -0.1214 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6901    2.4380   -0.7650 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6630    1.6682   -0.8578 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  2  0
  3  4  1  0
  4  5  2  0
  5  6  1  0
  6  7  2  0
  7  8  1  0
  8  9  2  0
  9  4  1  0
  1 10  1  0
  2 11  1  0
  5 12  1  0
  6 13  1  0
  7 14  1  0
  8 15  1  0
  9 16  1  0
M  END
Download

3D SDF for NP0081872 (n-Phenylformamide)


  Mrv0541 05041403452D          

  9  9  0  0  0  0            999 V2000
    0.7145   -0.4125    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
   -0.0000    0.0000    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
    0.0000    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.4750    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
    0.7145    2.0625    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    3.3000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  2  0  0  0  0
  3  1  1  0  0  0  0
  4  2  1  0  0  0  0
  5  3  2  0  0  0  0
  7  4  2  0  0  0  0
  7  5  1  0  0  0  0
  8  6  2  0  0  0  0
  8  7  1  0  0  0  0
  6  9  1  4  0  0  0
M  END
> <DATABASE_ID>
NP0081872

> <DATABASE_NAME>
NP-MRD

> <SMILES>
OC=NC1=CC=CC=C1

> <INCHI_IDENTIFIER>
InChI=1S/C7H7NO/c9-6-8-7-4-2-1-3-5-7/h1-6H,(H,8,9)

> <INCHI_KEY>
DYDNPESBYVVLBO-UHFFFAOYSA-N

> <FORMULA>
C7H7NO

> <MOLECULAR_WEIGHT>
121.1366

> <EXACT_MASS>
121.052763851

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_AVERAGE_POLARIZABILITY>
12.526177772256803

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
N-phenylcarboximidic acid

> <ALOGPS_LOGP>
1.36

> <JCHEM_LOGP>
1.8897141456666668

> <ALOGPS_LOGS>
-2.15

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA_STRONGEST_ACIDIC>
7.450587026372504

> <JCHEM_PKA_STRONGEST_BASIC>
0.9933411422478721

> <JCHEM_POLAR_SURFACE_AREA>
32.59

> <JCHEM_REFRACTIVITY>
37.1856

> <JCHEM_ROTATABLE_BOND_COUNT>
1

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
8.59e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
N-phenylcarboximidic acid

> <JCHEM_VEBER_RULE>
1

$$$$
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3D-SDF for NP0081872 (n-Phenylformamide)

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PDB for NP0081872 (n-Phenylformamide)
HEADER    PROTEIN                                 04-MAY-14   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   04-MAY-14         0                                  
HETATM    1  C   UNK     0       0.000   0.000   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       0.000   0.000   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       0.000   0.000   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       0.000   0.000   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       0.000   0.000   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       0.000   0.000   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       0.000   0.000   0.000  0.00  0.00           C+0
HETATM    8  N   UNK     0       0.000   0.000   0.000  0.00  0.00           N+0
HETATM    9  O   UNK     0       0.000   0.000   0.000  0.00  0.00           O+0
CONECT    1    2    3                                                       
CONECT    2    1    4                                                       
CONECT    3    1    5                                                       
CONECT    4    2    7                                                       
CONECT    5    3    7                                                       
CONECT    6    8    9                                                       
CONECT    7    4    5    8                                                  
CONECT    8    6    7                                                       
CONECT    9    6                                                            
MASTER        0    0    0    0    0    0    0    0    9    0   18    0
END

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3D PDB for NP0081872 (n-Phenylformamide)
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SMILES for NP0081872 (n-Phenylformamide)
OC=NC1=CC=CC=C1
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INCHI for NP0081872 (n-Phenylformamide)
InChI=1S/C7H7NO/c9-6-8-7-4-2-1-3-5-7/h1-6H,(H,8,9)
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View in JSmol
Synonyms
ValueSource
FormamidobenzeneChEBI
FormylanilineChEBI
N-FormylanilineChEBI
Phenyl formamideChEBI
N-PhenylformamideMeSH
Chemical FormulaC7H7NO
Average Mass121.1366 Da
Monoisotopic Mass121.05276 Da
IUPAC NameN-phenylcarboximidic acid
Traditional NameN-phenylcarboximidic acid
CAS Registry NumberNot Available
SMILES
OC=NC1=CC=CC=C1
InChI Identifier
InChI=1S/C7H7NO/c9-6-8-7-4-2-1-3-5-7/h1-6H,(H,8,9)
InChI KeyDYDNPESBYVVLBO-UHFFFAOYSA-N
Experimental Spectra
Not Available
Predicted Spectra
Spectrum TypeDescriptionDepositor IDDepositor OrganizationDepositorDeposition DateView
1D NMR13C NMR Spectrum (1D, 25 MHz, D2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR1H NMR Spectrum (1D, 100 MHz, D2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR13C NMR Spectrum (1D, 252 MHz, D2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR1H NMR Spectrum (1D, 1000 MHz, D2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR13C NMR Spectrum (1D, 50 MHz, D2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR1H NMR Spectrum (1D, 200 MHz, D2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR13C NMR Spectrum (1D, 75 MHz, D2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR1H NMR Spectrum (1D, 300 MHz, D2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR13C NMR Spectrum (1D, 101 MHz, D2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR1H NMR Spectrum (1D, 400 MHz, D2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR13C NMR Spectrum (1D, 126 MHz, D2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR1H NMR Spectrum (1D, 500 MHz, D2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR13C NMR Spectrum (1D, 151 MHz, D2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR1H NMR Spectrum (1D, 600 MHz, D2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR13C NMR Spectrum (1D, 176 MHz, D2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR1H NMR Spectrum (1D, 700 MHz, D2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR13C NMR Spectrum (1D, 201 MHz, D2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR1H NMR Spectrum (1D, 800 MHz, D2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR13C NMR Spectrum (1D, 226 MHz, D2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR1H NMR Spectrum (1D, 900 MHz, D2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
Chemical Shift Submissions
Not Available
Species
Species of Origin
Species NameSourceReference
Citrus aurantiifoliaPlant
Citrus aurantiumPlant
Citrus limonPlant
Citrus paradisiPlant
Citrus reticulataPlant
Citrus X sinensis (L.) Osbeck (pro. sp.)Plant
Chemical Taxonomy
Description Belongs to the class of organic compounds known as anilides. These are organic heterocyclic compounds derived from oxoacids RkE(=O)l(OH)m (l not 0) by replacing an OH group by the NHPh group or derivative formed by ring substitution.
KingdomOrganic compounds  
Super ClassBenzenoids  
ClassBenzene and substituted derivatives  
Sub ClassAnilides  
Direct ParentAnilides  
Alternative Parents
Substituents
  • Anilide
    • 

  • N-arylamide
    • 

  • Secondary carboxylic acid amide
    • 

  • Carboxamide group
    • 

  • Carboxylic acid derivative
    • 

  • Organic nitrogen compound
    • 

  • Organic oxygen compound
    • 

  • Organopnictogen compound
    • 

  • Organic oxide
    • 

  • Hydrocarbon derivative
    • 

  • Organooxygen compound
    • 

  • Organonitrogen compound
    • 

  • Carbonyl group
    • 

  • Aromatic homomonocyclic compound
Molecular FrameworkAromatic homomonocyclic 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
logP1.36ALOGPS
logP1.89ChemAxon
logS-2.2ALOGPS
pKa (Strongest Acidic)7.45ChemAxon
pKa (Strongest Basic)0.99ChemAxon
Physiological Charge1ChemAxon
Hydrogen Acceptor Count2ChemAxon
Hydrogen Donor Count1ChemAxon
Polar Surface Area32.59 ŲChemAxon
Rotatable Bond Count1ChemAxon
Refractivity37.19 m³·mol⁻¹ChemAxon
Polarizability12.53 ųChemAxon
Number of Rings1ChemAxon
BioavailabilityYesChemAxon
Rule of FiveYesChemAxon
Ghose FilterNoChemAxon
Veber's RuleYesChemAxon
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 LinkFormanilide  
METLIN IDNot Available
PubChem Compound7671  
PDB IDNot Available
ChEBI ID42416  
Good Scents IDNot Available
References
General References
  1. Ottaviani P, Melandri S, Maris A, Favero PG, Caminati W: Free-Jet Rotational Spectrum and ab Initio Calculations of Formanilide. J Mol Spectrosc. 2001 Jan;205(1):173-176. doi: 10.1006/jmsp.2000.8243. [PubMed:11148121  ]