2-(2-(nitromethylene)imidazolidin-1-yl)ethanol

ID: ALA2229775

PubChem CID: 10374891

Max Phase: Preclinical

Molecular Formula: C6H11N3O3

Molecular Weight: 173.17

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  O=[N+]([O-])/C=C1\NCCN1CCO

Standard InChI:  InChI=1S/C6H11N3O3/c10-4-3-8-2-1-7-6(8)5-9(11)12/h5,7,10H,1-4H2/b6-5+

Standard InChI Key:  KCAVISIDSPWHEB-AATRIKPKSA-N

Molfile:  

     RDKit          2D

 12 12  0  0  0  0  0  0  0  0999 V2000
    3.5673   -1.1649    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3105   -1.9406    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.9688   -2.4248    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6327   -1.9482    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.3845   -1.1696    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9641   -3.2420    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6695   -3.6546    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.3822   -3.2510    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.6675   -4.4727    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5872   -2.3207    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8962   -1.8843    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1729   -2.2645    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
M  CHG  2   7   1   9  -1
M  END

Alternative Forms

1. Parent:

   

   ALA2229775

   2-[(E)-2-(Nitromethylidene)imidazolidin-1-yl]ethanol

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: 173.17

Molecular Weight (Monoisotopic): 173.0800

AlogP: -1.04

#Rotatable Bonds: 3

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: 3.28

CX LogP: -0.67

CX LogD: -0.67

Aromatic Rings: ┄

Heavy Atoms: 12

QED Weighted: 0.42

Np Likeness Score: -0.36

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