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4-(6-nitro-1H-indol-3-yl)-benzonitrile (HCID 57442197)|Huagongshe
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Compound
4-(6-nitro-1H-indol-3-yl)-benzonitrile
HCID
57442197
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Reactions
Basic information
Names & identifiers
Properties
Related reactions
Compound notes
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Basic information
Standard SMILES
N#Cc1ccc(-c2c[nH]c3cc([N+](=O)[O-])ccc23)cc1
InChIKey
XJOLFHNVSWYWPD-UHFFFAOYSA-N
Molecular formula
C15H9N3O2
Average molar mass
263.25 g/mol
Names & identifiers
Preferred name
4-(6-nitro-1H-indol-3-yl)-benzonitrile
IUPAC
4-(6-nitro-1H-indol-3-yl)benzonitrile
Names & synonyms
SCHEMBL1629463
XJOLFHNVSWYWPD-UHFFFAOYSA-N
4-(6-nitro-1H-indol-3-yl)-benzonitrile
Database identifiers
PubChem CID
57442197
Properties
Computed structural properties
XLogP
3.2
Topological polar surface area
85.4 Ų
Hydrogen bond donors
1
Hydrogen bond acceptors
3
Rotatable bonds
1
Heavy atoms
20
Formal charge
0
Complexity
417
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Show all 8 / 8
Related reactions
11 records
New reaction record
All
As reactant
As product
As reagent
As catalyst
As solvent
HRID
298467
As reactant
Training data from https://doi.org/10.1039/C8SC04228D (8/10)
HRID
828192
As reactant
Test data from https://doi.org/10.1039/C8SC04228D
HRID
960309
As product
Validation data from https://doi.org/10.1039/C8SC04228D
HRID
1540098
As reactant
Training data from https://doi.org/10.1039/C8SC04228D (1/10)
HRID
2079892
As product
uspto-grants-2011_04
HRID
2079895
As reactant
uspto-grants-2011_04
HRID
2079896
As reactant
uspto-grants-2011_04
HRID
2079898
As reactant
uspto-grants-2011_04
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