1-(2-methoxyethyl)-2-(nitromethylene)imidazolidine

ID: ALA2229776

PubChem CID: 52951916

Max Phase: Preclinical

Molecular Formula: C7H13N3O3

Molecular Weight: 187.20

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  COCCN1CCN/C1=C\[N+](=O)[O-]

Standard InChI:  InChI=1S/C7H13N3O3/c1-13-5-4-9-3-2-8-7(9)6-10(11)12/h6,8H,2-5H2,1H3/b7-6+

Standard InChI Key:  YQOUONFYROBORG-VOTSOKGWSA-N

Molfile:  

     RDKit          2D

 13 13  0  0  0  0  0  0  0  0999 V2000
    9.7499   -1.0411    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4931   -1.8168    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   10.1514   -2.3010    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8153   -1.8243    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   10.5671   -1.0458    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.1467   -3.1181    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8521   -3.5308    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   11.5647   -3.1272    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.8501   -4.3489    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.7697   -2.1969    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0788   -1.7605    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3554   -2.1407    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.6645   -1.7043    0.0000 C   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
M  CHG  2   7   1   9  -1
M  END

Alternative Forms

1. Parent:

   

   ALA2229776

   (2E)-1-(2-methoxyethyl)-2-(nitromethylidene)imidazolidine

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: 187.20

Molecular Weight (Monoisotopic): 187.0957

AlogP: -0.39

#Rotatable Bonds: 4

Polar Surface Area: 67.64

Molecular Species: NEUTRAL

HBA: 5

HBD: 1

#RO5 Violations: ┄

HBA (Lipinski): 6

HBD (Lipinski): 1

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: ┄

CX Basic pKa: 3.30

CX LogP: -0.02

CX LogD: -0.02

Aromatic Rings: ┄

Heavy Atoms: 13

QED Weighted: 0.48

Np Likeness Score: -0.93

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