benzene-1,4-dicarbaldehyde dioxime

ID: ALA1078520

PubChem CID: 135482632

Max Phase: Preclinical

Molecular Formula: C8H8N2O2

Molecular Weight: 164.16

Molecule Type: Small molecule

Names and Identifiers

Synonyms: Benzene-1,4-Dicarbaldehyde Dioxime

Canonical SMILES:  O/N=C/c1ccc(/C=N/O)cc1

Standard InChI:  InChI=1S/C8H8N2O2/c11-9-5-7-1-2-8(4-3-7)6-10-12/h1-6,11-12H/b9-5+,10-6+

Standard InChI Key:  UFJKQCPYFKAUEO-NXZHAISVSA-N

Molfile:  

     RDKit          2D

 12 12  0  0  0  0  0  0  0  0999 V2000
   -0.9448    1.4995    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3531    0.7850    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1781    0.7850    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5948    1.4995    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1781    2.2140    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3531    2.2140    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1198    1.4995    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4198    1.4995    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2969    0.7850    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8281    2.2140    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6531    2.2140    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.1219    0.7850    0.0000 O   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
  1  6  2  0
  1  7  1  0
  4  8  1  0
  7  9  2  0
 10 11  1  0
  8 10  2  0
  9 12  1  0
M  END

Alternative Forms

1. Parent:

   

   ALA1078520

   ---

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: 164.16

Molecular Weight (Monoisotopic): 164.0586

AlogP: 1.30

#Rotatable Bonds: 2

Polar Surface Area: 65.18

Molecular Species: NEUTRAL

HBA: 4

HBD: 2

#RO5 Violations: ┄

HBA (Lipinski): 4

HBD (Lipinski): 2

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: 6.78

CX Basic pKa: 2.59

CX LogP: 1.42

CX LogD: 0.67

Aromatic Rings: 1

Heavy Atoms: 12

QED Weighted: 0.39

Np Likeness Score: -0.40

References

1. Iqbal PF, Parveen H, Bhat AR, Hayat F, Azam A..  (2009)  Synthesis, characterization, antiamoebic activity and toxicity of novel bisdioxazole derivatives.,  44  (11): [PMID:19589625] [10.1016/j.ejmech.2009.06.016]

Source

Source(1):

• Scientific Literature