methyl 3,5-dinitrobenzoate

ID: ALA2252127

Cas Number: 2702-58-1

PubChem CID: 222067

Product Number: M122565, Order Now?

Max Phase: Preclinical

Molecular Formula: C8H6N2O6

Molecular Weight: 226.14

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  COC(=O)c1cc([N+](=O)[O-])cc([N+](=O)[O-])c1

Standard InChI:  InChI=1S/C8H6N2O6/c1-16-8(11)5-2-6(9(12)13)4-7(3-5)10(14)15/h2-4H,1H3

Standard InChI Key:  POGCCFLNFPIIGW-UHFFFAOYSA-N

Molfile:  

     RDKit          2D

 16 16  0  0  0  0  0  0  0  0999 V2000
    7.8239   -6.3271    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9989   -6.3271    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5864   -7.0415    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7614   -7.0415    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3489   -6.3271    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7614   -5.6126    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5864   -5.6126    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2364   -7.0415    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.2364   -5.6126    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.3489   -4.8981    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.7614   -4.1836    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.5239   -4.8981    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.3489   -7.7560    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.7614   -8.4705    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.5239   -7.7560    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.8239   -4.8981    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  2  0
  4  5  1  0
  5  6  2  0
  6  7  1  0
  2  7  2  0
  1  8  2  0
  1  9  1  0
 10 11  2  0
 10 12  1  0
  6 10  1  0
 13 14  2  0
 13 15  1  0
  4 13  1  0
  9 16  1  0
M  CHG  4  10   1  12  -1  13   1  15  -1
M  END

Alternative Forms

1. Parent:

   

   ALA2252127

   3,5-Dinitrobenzoic acid methyl ester

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: 226.14

Molecular Weight (Monoisotopic): 226.0226

AlogP: 1.29

#Rotatable Bonds: 3

Polar Surface Area: 112.58

Molecular Species: NEUTRAL

HBA: 6

HBD: ┄

#RO5 Violations: ┄

HBA (Lipinski): 8

HBD (Lipinski): ┄

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: ┄

CX Basic pKa: ┄

CX LogP: 1.86

CX LogD: 1.86

Aromatic Rings: 1

Heavy Atoms: 16

QED Weighted: 0.44

Np Likeness Score: -0.86

References

1. Sunnerheim K, Nordqvist A, Nordlander G, Borg-Karlson AK, Unelius CR, Bohman B, Nordenhem H, Hellqvist C, Karlén A..  (2007)  Quantitative structure-activity relationships of pine weevil antifeedants, a multivariate approach.,  55  (23): [PMID:17927202] [10.1021/jf070014p]

Source

Source(1):

• Scientific Literature