Chemical ID: 5001341

CC1CC(=O)CC(C1)(C)C#N
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

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Experimental Annotations

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Descriptor Annotations

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