5-Methyl-2-nitro-1-ethenyl-1H-imidazole

ID: ALA3247274

Cas Number: 62144-03-0

PubChem CID: 112814

Max Phase: Preclinical

Molecular Formula: C6H7N3O2

Molecular Weight: 153.14

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  C=Cn1c(C)cnc1[N+](=O)[O-]

Standard InChI:  InChI=1S/C6H7N3O2/c1-3-8-5(2)4-7-6(8)9(10)11/h3-4H,1H2,2H3

Standard InChI Key:  UCRJJHVREFVPPM-UHFFFAOYSA-N

Molfile:  

     RDKit          2D

 11 11  0  0  0  0  0  0  0  0999 V2000
   10.8496   -5.0093    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.9416   -4.2391    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   11.4966   -6.3326    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.5090   -5.5060    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   13.5926   -4.7502    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.1845   -5.0294    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.9701   -5.2941    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   13.1300   -6.1051    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.1126   -4.2273    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0675   -5.2518    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7814   -6.7312    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  6  2  2  0
  7  5  2  0
  1  4  1  0
  9  1  2  0
  4  6  1  0
  2  9  1  0
  4  3  1  0
  6  7  1  0
  7  8  1  0
  1 10  1  0
  3 11  2  0
M  CHG  2   7   1   8  -1
M  END

Alternative Forms

1. Parent:

   

   ALA3247274

   5-Methyl-2-nitro-1-vinyl-1H-imidazole

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: 153.14

Molecular Weight (Monoisotopic): 153.0538

AlogP: 1.20

#Rotatable Bonds: 2

Polar Surface Area: 60.96

Molecular Species: NEUTRAL

HBA: 4

HBD: ┄

#RO5 Violations: ┄

HBA (Lipinski): 5

HBD (Lipinski): ┄

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: ┄

CX Basic pKa: 0.29

CX LogP: 1.41

CX LogD: 1.41

Aromatic Rings: 1

Heavy Atoms: 11

QED Weighted: 0.47

Np Likeness Score: -0.91

References

1. Cavalleri B, Volpe G, Arioli V..  (1977)  Synthesis and biological activity of some vinyl-substituted 2-nitroimidazoles.,  20  (5): [PMID:16132] [10.1021/jm00215a007]

Source

Source(1):

• Scientific Literature