3-(2-(nitromethylene)imidazolidin-1-yl)propyl acetate

ID: ALA2229772

PubChem CID: 52951921

Max Phase: Preclinical

Molecular Formula: C9H15N3O4

Molecular Weight: 229.24

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  CC(=O)OCCCN1CCN/C1=C\[N+](=O)[O-]

Standard InChI:  InChI=1S/C9H15N3O4/c1-8(13)16-6-2-4-11-5-3-10-9(11)7-12(14)15/h7,10H,2-6H2,1H3/b9-7+

Standard InChI Key:  WXKDGZIFUKGHEJ-VQHVLOKHSA-N

Molfile:  

     RDKit          2D

 16 16  0  0  0  0  0  0  0  0999 V2000
    5.7052   -5.2880    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4484   -6.0637    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.1067   -6.5479    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7706   -6.0713    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.5224   -5.2927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1020   -7.3651    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8074   -7.7777    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.5201   -7.3741    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.8054   -8.5958    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.7251   -6.4438    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0341   -6.0074    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3108   -6.3876    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6198   -5.9512    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.8965   -6.3314    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2055   -5.8950    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8640   -7.1479    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
 14 15  1  0
 14 16  2  0
M  CHG  2   7   1   9  -1
M  END

Alternative Forms

1. Parent:

   

   ALA2229772

   3-[(2E)-2-(nitromethylidene)imidazolidin-1-yl]propyl 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: 229.24

Molecular Weight (Monoisotopic): 229.1063

AlogP: -0.08

#Rotatable Bonds: 5

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: 3.44

CX LogP: -0.17

CX LogD: -0.17

Aromatic Rings: ┄

Heavy Atoms: 16

QED Weighted: 0.31

Np Likeness Score: -0.32

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