4-Hydroxy-8-nitro-3-quinolinecarboxylic acid
C10H6N2O5
35973-25-2 Copyright (C) 2025 ACS
 17 18  0  0  0  0  0  0  0  0999 V2000
    8.0022    3.8500    0.0000 N   0  0  0  0  0  5  0  0  0  0  0  0
    9.3359    4.6201    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.0022    2.3100    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.3337    4.6201    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.3337    1.5400    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3337    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.3100    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.3348    3.8500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0011    4.6201    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6684    4.6201    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3348    2.3100    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.6675    3.8500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0011    6.1601    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6684    6.1601    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0011    1.5400    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6675    2.3100    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3348    6.9301    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  1  3  2  0  0  0  0
  1 10  1  0  0  0  0
  4 12  1  0  0  0  0
  5  6  1  0  0  0  0
  5  7  2  0  0  0  0
  5 16  1  0  0  0  0
  8  9  2  0  0  0  0
  8 10  1  0  0  0  0
  8 11  1  0  0  0  0
  9 12  1  0  0  0  0
  9 13  1  0  0  0  0
 10 14  2  0  0  0  0
 11 15  2  0  0  0  0
 12 16  2  0  0  0  0
 13 17  2  0  0  0  0
 14 17  1  0  0  0  0
 15 16  1  0  0  0  0
M  END
> <cas.rn>
35973-25-2

> <ca.index.name>
3-Quinolinecarboxylic acid, 4-hydroxy-8-nitro-

> <molecular.formula>
C10H6N2O5

> <smiles.canonical>
O=C(O)C1=CN=C2C(C=CC=C2N(=O)=O)=C1O

> <molecular.weight>
234.17

> <boiling.point.predicted>
465.419±45.00 °C    Press: 760.00 Torr

> <density.predicted>
1.678±0.06 g/cm3    Temp: 25 °C; Press: 760 Torr

> <pka.predicted>
0.355±0.30    Most Acidic Temp: 25 °C

$$$$
