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2-formylpentanenitrile

2D Structure
3D Structure
Source:
General
Identifier MM01639
SMILES CCCC(C#N)C=O
InChIKey VUXYPZAXIFRMQU-UHFFFAOYSA-N
MW [Da] 111.14

Automatically obtained from RDkit software.
LogP 1.13

Automatically obtained from RDkit software.
Links

PubChem

 22281424

DrugBank

 N/A

ChEBI

 N/A

PDB

 N/A

ChEMBL

 N/A
Similar entries
2-formyl-5-oxopentanenitrile
Similarity: 0.8548
Similarity to 2-formyl-5-oxopentanenitrile
Tanimoto metric 0.8548
Cosine metric 0.9246
Dice metric 0.9217
MW:
125.13
PI:
2
Total passive interactions
2-formylpentanenitrile
 2
2-formyl-5-oxopentanenitrile
 2
LogP:
0.3
AI:
0
Total active interactions
2-formylpentanenitrile
 0
2-formyl-5-oxopentanenitrile
 0
2-formylpentanedinitrile
Similarity: 0.8413
Similarity to 2-formylpentanedinitrile
Tanimoto metric 0.8413
Cosine metric 0.9172
Dice metric 0.9138
MW:
122.13
PI:
2
Total passive interactions
2-formylpentanenitrile
 2
2-formylpentanedinitrile
 2
LogP:
0.63
AI:
0
Total active interactions
2-formylpentanenitrile
 0
2-formylpentanedinitrile
 0
MM404240
Similarity: 0.7465
Similarity to MM404240
Tanimoto metric 0.7465
Cosine metric 0.864
Dice metric 0.8548
MW:
139.15
PI:
2
Total passive interactions
2-formylpentanenitrile
 2
MM404240
 2
LogP:
0.69
AI:
0
Total active interactions
2-formylpentanenitrile
 0
MM404240
 0
+98 more

No data

Methods

Computed
QSAR
Simulated
Coarse grain MD

No data

No transporter data found.