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Showing NP-Card for 3-Oxo-carbofuran (NP0333930)

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Record Information
Version2.0
Created at2024-09-09 21:18:47 UTC
Updated at2024-09-09 21:18:48 UTC
NP-MRD IDNP0333930
Secondary Accession NumbersNone
Natural Product Identification
Common Name3-Oxo-carbofuran
DescriptionMetabolite of Carbofuran in plants, insects and mammals.
Structure
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MOLSDFPDBSMILESInChI

MOL for NP0333930 (3-Oxo-carbofuran)


  Mrv0541 09061400452D          

 17 18  0  0  0  0            999 V2000
    0.6818    0.9645    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6818   -0.1395    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7079   -2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9934    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2789    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9934    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5645    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2789   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5645    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7798    1.0799    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9934   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2949    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9934   -2.4750    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.5249    1.8646    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.7079   -1.2375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.2789   -1.2375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.7798   -0.2549    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  5  4  2  0  0  0  0
  6  4  1  0  0  0  0
  7  5  1  0  0  0  0
  8  6  2  0  0  0  0
  9  7  2  0  0  0  0
  9  8  1  0  0  0  0
 10  7  1  0  0  0  0
 12  1  1  0  0  0  0
 12  2  1  0  0  0  0
 12 10  1  0  0  0  0
 13  3  1  4  0  0  0
 13 11  2  0  0  0  0
 14 10  2  0  0  0  0
 15 11  1  0  0  0  0
 16  8  1  0  0  0  0
 16 11  1  0  0  0  0
 17  9  1  0  0  0  0
 17 12  1  0  0  0  0
M  END
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3D MOL for NP0333930 (3-Oxo-carbofuran)

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3D SDF for NP0333930 (3-Oxo-carbofuran)

  Mrv0541 09061400452D          

 17 18  0  0  0  0            999 V2000
    0.6818    0.9645    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6818   -0.1395    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7079   -2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9934    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2789    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9934    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5645    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2789   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5645    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7798    1.0799    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9934   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2949    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9934   -2.4750    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.5249    1.8646    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.7079   -1.2375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.2789   -1.2375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.7798   -0.2549    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  5  4  2  0  0  0  0
  6  4  1  0  0  0  0
  7  5  1  0  0  0  0
  8  6  2  0  0  0  0
  9  7  2  0  0  0  0
  9  8  1  0  0  0  0
 10  7  1  0  0  0  0
 12  1  1  0  0  0  0
 12  2  1  0  0  0  0
 12 10  1  0  0  0  0
 13  3  1  4  0  0  0
 13 11  2  0  0  0  0
 14 10  2  0  0  0  0
 15 11  1  0  0  0  0
 16  8  1  0  0  0  0
 16 11  1  0  0  0  0
 17  9  1  0  0  0  0
 17 12  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0333930

> <DATABASE_NAME>
NP-MRD

> <SMILES>
CN=C(O)OC1=CC=CC2=C1OC(C)(C)C2=O

> <INCHI_IDENTIFIER>
InChI=1S/C12H13NO4/c1-12(2)10(14)7-5-4-6-8(9(7)17-12)16-11(15)13-3/h4-6H,1-3H3,(H,13,15)

> <INCHI_KEY>
WXNZYYXXILQTKX-UHFFFAOYSA-N

> <FORMULA>
C12H13NO4

> <MOLECULAR_WEIGHT>
235.2359

> <EXACT_MASS>
235.084457909

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_ATOM_COUNT>
30

> <JCHEM_AVERAGE_POLARIZABILITY>
23.412605519647204

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
1-[(2,2-dimethyl-3-oxo-2,3-dihydro-1-benzofuran-7-yl)oxy]-N-methylmethanimidic acid

> <ALOGPS_LOGP>
1.47

> <JCHEM_LOGP>
2.1102367626897305

> <ALOGPS_LOGS>
-2.73

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
3.371415678353089

> <JCHEM_PKA_STRONGEST_BASIC>
1.7143258473941785

> <JCHEM_POLAR_SURFACE_AREA>
68.12

> <JCHEM_REFRACTIVITY>
60.799600000000005

> <JCHEM_ROTATABLE_BOND_COUNT>
2

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
4.34e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
1-[(2,2-dimethyl-3-oxo-1-benzofuran-7-yl)oxy]-N-methylmethanimidic acid

> <JCHEM_VEBER_RULE>
0

$$$$

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3D-SDF for NP0333930 (3-Oxo-carbofuran)
Download
PDB for NP0333930 (3-Oxo-carbofuran)
HEADER    PROTEIN                                 06-SEP-14   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   06-SEP-14         0                                  
HETATM    1  C   UNK     0       1.273   1.800   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       1.273  -0.260   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       8.788  -5.390   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       7.454   1.540   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       6.121   2.310   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       7.454   0.000   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       4.787   1.540   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       6.121  -0.770   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       4.787   0.000   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       3.322   2.016   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       7.454  -3.080   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0       2.417   0.770   0.000  0.00  0.00           C+0
HETATM   13  N   UNK     0       7.454  -4.620   0.000  0.00  0.00           N+0
HETATM   14  O   UNK     0       2.846   3.481   0.000  0.00  0.00           O+0
HETATM   15  O   UNK     0       8.788  -2.310   0.000  0.00  0.00           O+0
HETATM   16  O   UNK     0       6.121  -2.310   0.000  0.00  0.00           O+0
HETATM   17  O   UNK     0       3.322  -0.476   0.000  0.00  0.00           O+0
CONECT    1   12                                                            
CONECT    2   12                                                            
CONECT    3   13                                                            
CONECT    4    5    6                                                       
CONECT    5    4    7                                                       
CONECT    6    4    8                                                       
CONECT    7    5    9   10                                                  
CONECT    8    6    9   16                                                  
CONECT    9    7    8   17                                                  
CONECT   10    7   12   14                                                  
CONECT   11   13   15   16                                                  
CONECT   12    1    2   10   17                                             
CONECT   13    3   11                                                       
CONECT   14   10                                                            
CONECT   15   11                                                            
CONECT   16    8   11                                                       
CONECT   17    9   12                                                       
MASTER        0    0    0    0    0    0    0    0   17    0   36    0
END

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3D PDB for NP0333930 (3-Oxo-carbofuran)
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SMILES for NP0333930 (3-Oxo-carbofuran)
CN=C(O)OC1=CC=CC2=C1OC(C)(C)C2=O
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INCHI for NP0333930 (3-Oxo-carbofuran)
InChI=1S/C12H13NO4/c1-12(2)10(14)7-5-4-6-8(9(7)17-12)16-11(15)13-3/h4-6H,1-3H3,(H,13,15)
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Synonyms
ValueSource
2,2-Dimethyl-7-[[(methylamino)carbonyl]oxy]-3(2H)-benzofuranone, 9ciHMDB
3-KetocarbofuranHMDB
3-OxocarbofuranHMDB
Carbofuran 3-ketoHMDB
Carbofuran-3-ketoHMDB
1-[(2,2-Dimethyl-3-oxo-2,3-dihydro-1-benzofuran-7-yl)oxy]-N-methylmethanimidateGenerator
Chemical FormulaC12H13NO4
Average Mass235.2359 Da
Monoisotopic Mass235.08446 Da
IUPAC Name1-[(2,2-dimethyl-3-oxo-2,3-dihydro-1-benzofuran-7-yl)oxy]-N-methylmethanimidic acid
Traditional Name1-[(2,2-dimethyl-3-oxo-1-benzofuran-7-yl)oxy]-N-methylmethanimidic acid
CAS Registry NumberNot Available
SMILES
CN=C(O)OC1=CC=CC2=C1OC(C)(C)C2=O
InChI Identifier
InChI=1S/C12H13NO4/c1-12(2)10(14)7-5-4-6-8(9(7)17-12)16-11(15)13-3/h4-6H,1-3H3,(H,13,15)
InChI KeyWXNZYYXXILQTKX-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 benzofurans. These are organic compounds containing a benzene ring fused to a furan. Furan is a five-membered aromatic ring with four carbon atoms and one oxygen atom.
KingdomOrganic compounds  
Super ClassOrganoheterocyclic compounds  
ClassBenzofurans  
Sub ClassNot Available
Direct ParentBenzofurans  
Alternative Parents
Substituents
  • Benzofuran
    • 

  • Coumaran
    • 

  • Aryl ketone
    • 

  • Aryl alkyl ketone
    • 

  • Alkyl aryl ether
    • 

  • Benzenoid
    • 

  • Carbamic acid ester
    • 

  • Carbonic acid derivative
    • 

  • Ketone
    • 

  • Oxacycle
    • 

  • Ether
    • 

  • Organic oxide
    • 

  • Organopnictogen compound
    • 

  • Organic nitrogen compound
    • 

  • Organooxygen compound
    • 

  • Organonitrogen compound
    • 

  • Carbonyl group
    • 

  • Organic oxygen compound
    • 

  • Hydrocarbon derivative
    • 

  • Aromatic heteropolycyclic compound
Molecular FrameworkAromatic heteropolycyclic 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
logP1.47ALOGPS
logP2.11ChemAxon
logS-2.7ALOGPS
pKa (Strongest Acidic)3.37ChemAxon
pKa (Strongest Basic)1.71ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count5ChemAxon
Hydrogen Donor Count1ChemAxon
Polar Surface Area68.12 ŲChemAxon
Rotatable Bond Count2ChemAxon
Refractivity60.8 m³·mol⁻¹ChemAxon
Polarizability23.41 ųChemAxon
Number of Rings2ChemAxon
BioavailabilityYesChemAxon
Rule of FiveYesChemAxon
Ghose FilterYesChemAxon
Veber's RuleNoChemAxon
MDDR-like RuleNoChemAxon
HMDB IDHMDB0032776  
DrugBank IDNot Available
Phenol Explorer Compound IDNot Available
FoodDB IDFDB010746  
KNApSAcK IDNot Available
Chemspider ID26043  
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem Compound27999  
PDB IDNot Available
ChEBI IDNot Available
Good Scents IDNot Available
References
General ReferencesNot Available