7-Chloro-N-methyl-5-(1H-pyrrol-2-yl)-3H-1,4-benzodiazepin-2-amine
C14H13ClN4
139339-45-0 Copyright (C) 2025 ACS
 19 21  0  0  0  0  0  0  0  0999 V2000
    0.0000    6.1571    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    8.7053    5.9017    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.9093    4.9417    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4126    3.3898    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8500    4.8234    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8842    2.9360    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.6200    6.1571    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3100    4.8234    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1567    3.8035    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1428    6.3867    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.8500    7.4909    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5400    6.1571    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2717    5.3392    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3100    7.4909    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3652    2.2610    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8361    2.4449    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6627    0.7500    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.1889    1.0475    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3177    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1 12  1  0  0  0  0
  2  3  1  0  0  0  0
  2 13  1  0  0  0  0
  4  5  1  0  0  0  0
  4  6  2  0  0  0  0
  4 15  1  0  0  0  0
  5  7  1  0  0  0  0
  5  8  2  0  0  0  0
  6  9  1  0  0  0  0
  7 10  1  0  0  0  0
  7 11  2  0  0  0  0
  8 12  1  0  0  0  0
  9 13  1  0  0  0  0
 10 13  2  0  0  0  0
 11 14  1  0  0  0  0
 12 14  2  0  0  0  0
 15 16  2  0  0  0  0
 15 17  1  0  0  0  0
 16 18  1  0  0  0  0
 17 19  1  0  0  0  0
 18 19  2  0  0  0  0
M  END
> <cas.rn>
139339-45-0

> <ca.index.name>
3H-1,4-Benzodiazepin-2-amine, 7-chloro-N-methyl-5-(1H-pyrrol-2-yl)-

> <molecular.formula>
C14H13ClN4

> <smiles.canonical>
ClC=1C=CC=2N=C(NC)CN=C(C3=CC=CN3)C2C1

> <molecular.weight>
272.73

> <boiling.point.predicted>
514.585±50.00 °C    Press: 760.00 Torr

> <density.predicted>
1.365±0.14 g/cm3    Temp: 25 °C; Press: 760 Torr

> <pka.predicted>
15.683±0.50    Most Acidic Temp: 25 °C

$$$$
