2-(2-(nitromethylene)imidazolidin-1-yl)ethyl acetate

ID: ALA2229777

PubChem CID: 52951917

Max Phase: Preclinical

Molecular Formula: C8H13N3O4

Molecular Weight: 215.21

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  CC(=O)OCCN1CCN/C1=C\[N+](=O)[O-]

Standard InChI:  InChI=1S/C8H13N3O4/c1-7(12)15-5-4-10-3-2-9-8(10)6-11(13)14/h6,9H,2-5H2,1H3/b8-6+

Standard InChI Key:  KHUYVTAWPFOXTP-SOFGYWHQSA-N

Molfile:  

     RDKit          2D

 15 15  0  0  0  0  0  0  0  0999 V2000
   16.2379   -0.7192    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.9811   -1.4948    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   16.6394   -1.9790    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.3033   -1.5024    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   17.0551   -0.7238    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.6347   -2.7962    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.3401   -3.2088    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   18.0527   -2.8053    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   17.3381   -4.0270    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   15.2577   -1.8750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5668   -1.4386    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.8434   -1.8188    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.8110   -2.6353    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.0876   -3.0155    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5019   -3.0717    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  1  1  0
  3  6  2  0
  6  7  1  0
  7  8  2  0
  7  9  1  0
  2 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 13 15  2  0
M  CHG  2   7   1   9  -1
M  END

Alternative Forms

1. Parent:

   

   ALA2229777

   2-[(2E)-2-(nitromethylidene)imidazolidin-1-yl]ethyl acetate

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: 215.21

Molecular Weight (Monoisotopic): 215.0906

AlogP: -0.47

#Rotatable Bonds: 4

Polar Surface Area: 84.71

Molecular Species: NEUTRAL

HBA: 6

HBD: 1

#RO5 Violations: ┄

HBA (Lipinski): 7

HBD (Lipinski): 1

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: ┄

CX Basic pKa: 2.56

CX LogP: -0.23

CX LogD: -0.23

Aromatic Rings: ┄

Heavy Atoms: 15

QED Weighted: 0.39

Np Likeness Score: -0.30

References

1. Wakita T..  (2011)  Molecular design of dinotefuran with unique insecticidal properties.,  59  (7): [PMID:20919736] [10.1021/jf1030778]

Source

Source(1):

• Scientific Literature