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2-propan-2-ylpropanedinitrile

2D Structure
3D Structure
Source:
General
Identifier MM01990
SMILES CC(C)C(C#N)C#N
InChIKey UFYGUTCPFMPGMP-UHFFFAOYSA-N
MW [Da] 108.14

Automatically obtained from RDkit software.
LogP 1.31

Automatically obtained from RDkit software.
Links

PubChem

 13180929

DrugBank

 N/A

ChEBI

 N/A

PDB

 N/A

ChEMBL

 N/A
Similar entries
Propane-1,1,2-tricarbonitrile
Similarity: 0.8571
Similarity to Propane-1,1,2-tricarbonitrile
Tanimoto metric 0.8571
Cosine metric 0.9258
Dice metric 0.9231
MW:
119.13
PI:
2
Total passive interactions
2-propan-2-ylpropanedinitrile
 2
Propane-1,1,2-tricarbonitrile
 2
LogP:
0.81
AI:
0
Total active interactions
2-propan-2-ylpropanedinitrile
 0
Propane-1,1,2-tricarbonitrile
 0
2-ethylpropanedinitrile
Similarity: 0.7778
Similarity to 2-ethylpropanedinitrile
Tanimoto metric 0.7778
Cosine metric 0.8819
Dice metric 0.875
MW:
94.12
PI:
3
Total passive interactions
2-propan-2-ylpropanedinitrile
 2
2-ethylpropanedinitrile
 3
LogP:
1.06
AI:
0
Total active interactions
2-propan-2-ylpropanedinitrile
 0
2-ethylpropanedinitrile
 0
MM98423
Similarity: 0.7778
Similarity to MM98423
Tanimoto metric 0.7778
Cosine metric 0.8819
Dice metric 0.875
MW:
97.16
PI:
2
Total passive interactions
2-propan-2-ylpropanedinitrile
 2
MM98423
 2
LogP:
1.8
AI:
0
Total active interactions
2-propan-2-ylpropanedinitrile
 0
MM98423
 0
+228 more

No data

Methods

Computed
QSAR
Simulated
Coarse grain MD

No data

No transporter data found.