3-(2-(nitromethylene)imidazolidin-1-yl)propan-1-ol

ID: ALA2229774

PubChem CID: 52951919

Max Phase: Preclinical

Molecular Formula: C7H13N3O3

Molecular Weight: 187.20

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  O=[N+]([O-])/C=C1\NCCN1CCCO

Standard InChI:  InChI=1S/C7H13N3O3/c11-5-1-3-9-4-2-8-7(9)6-10(12)13/h6,8,11H,1-5H2/b7-6+

Standard InChI Key:  ADKUQUJJKDIZET-VOTSOKGWSA-N

Molfile:  

     RDKit          2D

 13 13  0  0  0  0  0  0  0  0999 V2000
   31.3848   -1.1030    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   31.1281   -1.8787    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   31.7863   -2.3629    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   32.4502   -1.8863    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   32.2020   -1.1077    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   31.7817   -3.1800    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   32.4870   -3.5927    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   33.1997   -3.1891    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   32.4850   -4.4108    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   30.4047   -2.2588    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   29.7138   -1.8224    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   28.9904   -2.2026    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   28.2995   -1.7662    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
M  CHG  2   7   1   9  -1
M  END

Alternative Forms

1. Parent:

   

   ALA2229774

   3-[(2E)-2-(nitromethylidene)imidazolidin-1-yl]propan-1-ol

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: -0.65

#Rotatable Bonds: 4

Polar Surface Area: 78.64

Molecular Species: NEUTRAL

HBA: 5

HBD: 2

#RO5 Violations: ┄

HBA (Lipinski): 6

HBD (Lipinski): 2

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: ┄

CX Basic pKa: 3.53

CX LogP: -0.61

CX LogD: -0.61

Aromatic Rings: ┄

Heavy Atoms: 13

QED Weighted: 0.45

Np Likeness Score: -0.43

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