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2-(3,5-Dimethylpiperazin-1-yl)-5-nitrobenzonitrile

HCID 22228115
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Basic information

Standard SMILES
CC1CN(c2ccc([N+](=O)[O-])cc2C#N)CC(C)N1
InChIKey
XOSDXSXYUVVUFT-UHFFFAOYSA-N
Molecular formula
C13H16N4O2
Average molar mass
260.29 g/mol

Names & identifiers

Preferred name
2-(3,5-Dimethylpiperazin-1-yl)-5-nitrobenzonitrile
IUPAC
2-(3,5-dimethylpiperazin-1-yl)-5-nitrobenzonitrile

Names & synonyms

SCHEMBL6052093AKOS0118777742-(3,5-dimethylpiperazin-1-yl)-5-nitrobenzonitrile

Database identifiers

PubChem CID
22228115

Properties

Computed structural properties

XLogP
1.8
Topological polar surface area
84.9 Ų
Hydrogen bond donors
1
Hydrogen bond acceptors
5
Rotatable bonds
1
Heavy atoms
19
Formal charge
0
Complexity
376

Related reactions

2 records
New reaction record
HRID 185324 reaction equation
HRID 185324As productTraining data from https://doi.org/10.1039/C8SC04228D (6/10)
HRID 2343771 reaction equation
HRID 2343771As reactantTraining data from https://doi.org/10.1039/C8SC04228D (10/10)

Compound notes

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