ChemDB: Chemical Search
Download
Chemical ID: 5001341
Chemical ID:
5001341
Name [?]:
1,3-dimethyl-5-oxo-cyclohexane-1-carbonitrile
SMILES [?]:
CC1CC(=O)CC(C1)(C)C#N
InChi [?]:
InChI=1/C9H13NO/c1-7-3-8(11)5-9(2,4-7)6-10/h7H,3-5H2,1-2H3
InChi Info:
AuxInfo=1/0/N:1,9,3,8,6,10,2,4,7,11,5/rA:11cCCCCOCCCCCN/rB:s1;s2;s3;d4;s4;s6;s2s7;s7;s7;t10;/rC:;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C9H13NO |
All Atoms: | 11 |
Heavy Atoms: | 11 |
Chiral Atoms: | 2 |
ZAP Information [?]
Total: | 5.74686 |
Area: | 317.785 |
Solvation: | -2.19778 |
Coulombic: | -9.29727 |
Bond Count [?]
All: | 11 |
Single: | 9 |
Double: | 1 |
Rotors: | 0 |
Chiral: | 0 |
Rigid Segments: | 1 |
Chemical Properties
Molecular Weight: | 151.206 |
H-Bond Donors: | 0 |
H-Bond Acceptors: | 2 |
XLogP: | 0.58 |
LogP (Chemaxon): | 2.19 |
Name Annotations
Note: All annotations are abbreviated. For more detailed information please download chemical.
Chemical | Mix Source | External ID | Descriptor | Value |
---|
Experimental Annotations
Note: All annotations are abbreviated. For more detailed information please download chemical.
Chemical Mix | Source | External ID | Descriptor | Value |
---|
Descriptor Annotations
Note: All annotations are abbreviated. For more detailed information please download chemical.
Chemical Mix | Source | External ID | Descriptor | Value |
---|