Furan-2-yl(3-nitrobenzylidene)amine

ID: ALA2230052

PubChem CID: 44248531

Max Phase: Preclinical

Molecular Formula: C11H8N2O3

Molecular Weight: 216.20

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  O=[N+]([O-])c1cccc(/C=N/c2ccco2)c1

Standard InChI:  InChI=1S/C11H8N2O3/c14-13(15)10-4-1-3-9(7-10)8-12-11-5-2-6-16-11/h1-8H/b12-8+

Standard InChI Key:  PETBAZVQSQTGEC-XYOKQWHBSA-N

Molfile:  

     RDKit          2D

 16 17  0  0  0  0  0  0  0  0999 V2000
   23.3257  -12.3156    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.3245  -13.1351    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.0326  -13.5441    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.7422  -13.1347    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.7394  -12.3120    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.0308  -11.9068    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   25.4456  -11.9008    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   25.4425  -11.0836    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   26.1487  -10.6723    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   26.8934  -11.0014    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   27.4379  -10.3920    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   27.0266   -9.6858    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   26.2280   -9.8589    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.6172  -11.9074    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   21.9096  -12.3162    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   22.6170  -11.0902    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  2  0
  6  1  1  0
  5  7  1  0
  7  8  2  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  2  0
 12 13  1  0
 13  9  2  0
 14 15  2  0
 14 16  1  0
  1 14  1  0
M  CHG  2  14   1  16  -1
M  END

Alternative Forms

1. Parent:

   

   ALA2230052

   (E)-N-(furan-2-yl)-1-(3-nitrophenyl)methanimine

Molecule Features

Natural Product: No

Oral: No

Chemical Probe: No

Parenteral: No

Molecule Type: Small molecule

Topical: No

First In Class: No

Black Box: No

Chirality: No

Availability: No

Prodrug: No

Calculated Properties

Molecular Weight: 216.20

Molecular Weight (Monoisotopic): 216.0535

AlogP: 2.94

#Rotatable Bonds: 3

Polar Surface Area: 68.64

Molecular Species: NEUTRAL

HBA: 4

HBD: ┄

#RO5 Violations: ┄

HBA (Lipinski): 5

HBD (Lipinski): ┄

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: ┄

CX Basic pKa: ┄

CX LogP: 3.02

CX LogD: 3.02

Aromatic Rings: 2

Heavy Atoms: 16

QED Weighted: 0.45

Np Likeness Score: -1.56

References

1. Aggarwal N, Kumar R, Dureja P, Rawat DS..  (2009)  Schiff bases as potential fungicides and nitrification inhibitors.,  57  (18): [PMID:19702271] [10.1021/jf902035w]

Source

Source(1):

• Scientific Literature