(3-Nitrobenzylidene)(2,4,5-trichlorophenyl)amine

ID: ALA2230053

PubChem CID: 968368

Max Phase: Preclinical

Molecular Formula: C13H7Cl3N2O2

Molecular Weight: 329.57

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  O=[N+]([O-])c1cccc(/C=N/c2cc(Cl)c(Cl)cc2Cl)c1

Standard InChI:  InChI=1S/C13H7Cl3N2O2/c14-10-5-12(16)13(6-11(10)15)17-7-8-2-1-3-9(4-8)18(19)20/h1-7H/b17-7+

Standard InChI Key:  IBYKVXQNDIEBCR-REZTVBANSA-N

Molfile:  

     RDKit          2D

 20 21  0  0  0  0  0  0  0  0999 V2000
   28.7158  -12.0721    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   28.7147  -12.8916    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   29.4227  -13.3006    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   30.1324  -12.8912    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   30.1296  -12.0685    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   29.4210  -11.6632    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   30.8357  -11.6572    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   30.8327  -10.8401    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   31.5388  -10.4288    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   32.2433  -10.8383    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   32.9490  -10.4277    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   32.9464   -9.6096    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   32.2322   -9.2039    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   31.5294   -9.6168    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   32.2435  -11.6555    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   33.6520   -9.1974    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   32.2262   -8.3867    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   28.0073  -11.6639    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   27.2997  -12.0727    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   28.0071  -10.8467    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  2  0
 10 11  1  0
 11 12  2  0
 12 13  1  0
 13 14  2  0
 14  9  1  0
 10 15  1  0
 12 16  1  0
 13 17  1  0
 18 19  2  0
 18 20  1  0
  1 18  1  0
M  CHG  2  18   1  20  -1
M  END

Alternative Forms

1. Parent:

   

   ALA2230053

   1-(3-nitrophenyl)-N-(2,4,5-trichlorophenyl)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: 329.57

Molecular Weight (Monoisotopic): 327.9573

AlogP: 5.31

#Rotatable Bonds: 3

Polar Surface Area: 55.50

Molecular Species: NEUTRAL

HBA: 3

HBD: ┄

#RO5 Violations: 1

HBA (Lipinski): 4

HBD (Lipinski): ┄

#RO5 Violations (Lipinski): 1

CX Acidic pKa: ┄

CX Basic pKa: 0.06

CX LogP: 5.60

CX LogD: 5.60

Aromatic Rings: 2

Heavy Atoms: 20

QED Weighted: 0.33

Np Likeness Score: -1.67

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