1,beta-Dimethyl-2-nitro-1H-imidazole-5-ethanol

ID: ALA3275473

PubChem CID: 12439049

Max Phase: Preclinical

Molecular Formula: C7H11N3O3

Molecular Weight: 185.18

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  CC(CO)c1cnc([N+](=O)[O-])n1C

Standard InChI:  InChI=1S/C7H11N3O3/c1-5(4-11)6-3-8-7(9(6)2)10(12)13/h3,5,11H,4H2,1-2H3

Standard InChI Key:  LBYYRLGWPIOHRD-UHFFFAOYSA-N

Molfile:  

     RDKit          2D

 13 13  0  0  0  0  0  0  0  0999 V2000
    7.2291   -8.2616    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9971   -9.0546    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.1692   -9.0781    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8928   -8.2990    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5472   -7.7971    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.5247   -6.9731    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0042   -7.9862    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.1543   -7.1734    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.6322   -8.5185    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.1017   -8.0648    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5035   -8.6328    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9091   -7.2627    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1180   -7.0285    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  1  5  1  0
  5  6  1  0
  7  8  2  0
  7  9  1  0
  1  7  1  0
  4 10  1  0
 10 11  1  0
 10 12  1  0
 12 13  1  0
M  CHG  2   7   1   9  -1
M  END

Alternative Forms

1. Parent:

   

   ALA3275473

   2-(3-Methyl-2-nitroimidazol-4-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: 185.18

Molecular Weight (Monoisotopic): 185.0800

AlogP: 0.42

#Rotatable Bonds: 3

Polar Surface Area: 81.19

Molecular Species: NEUTRAL

HBA: 5

HBD: 1

#RO5 Violations: ┄

HBA (Lipinski): 6

HBD (Lipinski): 1

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: ┄

CX Basic pKa: 0.34

CX LogP: 0.39

CX LogD: 0.39

Aromatic Rings: 1

Heavy Atoms: 13

QED Weighted: 0.55

Np Likeness Score: -0.22

References

1. Cavalleri B, Volpe G, Arioli V, Pizzocheri F, Diena A..  (1978)  Synthesis and biological activity of new 2-nitroimidazole derivatives.,  21  (8): [PMID:211235] [10.1021/jm00206a012]

Source

Source(1):

• Scientific Literature