C1CNC(=O)C2=C3C1=C(NC3=CC=C2)I
Name: 2-iodo-3,10-diazatricyclo[6.4.1.04,13]trideca-1,4,6,8(13)-tetraen-9-one
SMILES: C1CNC(=O)C2=C3C1=C(NC3=CC=C2)I

Molecular Processing

Molecular formula
C11H9IN2O
Molecular weight
312.11
Exact mass
311.976
XLogP
2.06
TPSA
44.89
H-bond donors
2
H-bond acceptors
1
Rotatable bonds
0
Heavy atoms
15
Rings
3
Aromatic rings
2
Saturated rings
0
Aliphatic rings
1
Stereo centers
0
Undefined stereo
0
Formal charge
0
Heteroatoms
4
Covalent units
1
Fraction Csp3
0.182
Molar refractivity
67.05

Supplementary Information

InChIKey: CETUIKOTKQSYEU-UHFFFAOYSA-N
Synonyme
SCHEMBL4998572CETUIKOTKQSYEU-UHFFFAOYSA-N2-iodo-1,3,4,5-tetrahydro-azepino[5,4,3-cd]indol-6-one
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