CC(=O)NC1=C(C2=C(C=C1)C(C(=O)NC2=O)(C)C)[N+](=O)[O-]
Name: N-(4,4-dimethyl-8-nitro-1,3-dioxoisoquinolin-7-yl)acetamide
SMILES: CC(=O)NC1=C(C2=C(C=C1)C(C(=O)NC2=O)(C)C)[N+](=O)[O-]

Molecular Processing

Molecular formula
C13H13N3O5
Molecular weight
291.26
Exact mass
291.0855
XLogP
1.1
TPSA
118.41
H-bond donors
2
H-bond acceptors
5
Rotatable bonds
2
Heavy atoms
21
Rings
2
Aromatic rings
1
Saturated rings
0
Aliphatic rings
1
Stereo centers
0
Undefined stereo
0
Formal charge
0
Heteroatoms
8
Covalent units
1
Fraction Csp3
0.308
Molar refractivity
72.9

Supplementary Information

InChIKey: FGVRNBNMJKTHTE-UHFFFAOYSA-N
Synonyme
SCHEMBL6622176FGVRNBNMJKTHTE-UHFFFAOYSA-N4,4-dimethyl-7-acetamino-8-nitro-2H,4H-isoquinoline-1,3-dione7-Acetamido-4,4-dimethyl-8-nitro-2H,4H-isoquinoline-1,3-dione
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