Standard Compound Records

Database Entry: cq_08140

2D-Structure

3D-Structure

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Basic Information

Name:Cyclohexyl isocyanide
Synonyms:Cyclohexyl isocyanide;931-53-3;EINECS 213-238-7;isocyanocyclohexane;cyclohexyl-isocyanide;N-Cyclohexylisocyanide;Cyclohexaneisonitrile
Molecular Weight:109.16894
Formula:C7H11N
CAS:931-53-3
Isomeric SMILES:[C-]#[N+]C1CCCCC1
Canonical SMILES:[C-]#[N+]C1CCCCC1
InChI:InChI=1/C7H11N/c1-8-7-5-3-2-4-6-7/h7H,2-6H2
Experimental Water Solubility:
Predicted Water Solubility:82.81 mg/ml [Predicted by ALOGPS]
Experimental LogP(octanol-water):
Predicted LogP(octanol-water):-1.36 [Predicted by ALOGPS]

Biology and Chemistry related

KEGG Compound ID:C11520
PubChem SID:656151
PubChem CID:79129
ChemIDplus:000931533
CHEBI:17966
HMDB:
PDB Component ID:|CYI|
MetaCyc ID:|CYCLOHEXYL-ISOCYANIDE|
UM-BBD ID:|c0908|
BMRB ID:

NMR related

Atom IDAtom TypeSMILES Canonical IDSMILES Symmetry ClassNeighborsInChI Canonical IDInChI Symmetry ClassEmpirical Chemical ShiftTheoretical Chemical ShiftExperimental Chemical ShiftLiterature NMR Data
1N13612,1988N_AN_AN_AN_A
2C41251311156.0N_AN_A153.9
3C3191013,17,18,117751.5N_AN_A51.6
4C217919,15,7,85532.8N_AN_A32.6
5C215817,14,3,43324.0N_AN_A22.7
6C214715,16,1,22228.0N_AN_A24.9
7C216814,18,5,64324.0N_AN_A22.7
8C218919,16,9,106532.8N_AN_A32.6
9H11419N_AN_A3.47N_AN_AN_A
10H7317N_AN_A1.605N_AN_AN_A
11H8317N_AN_A1.855N_AN_AN_A
12H3215N_AN_A1.39N_AN_AN_A
13H4215N_AN_A1.49N_AN_AN_A
14H1114N_AN_A1.425N_AN_AN_A
15H2114N_AN_A1.455N_AN_AN_A
16H5216N_AN_A1.39N_AN_AN_A
17H6216N_AN_A1.49N_AN_AN_A
18H9318N_AN_A1.605N_AN_AN_A
19H10318N_AN_A1.855N_AN_AN_A

Mass Spectra related

C12N14 Mass data:109.089149358
C13N14 Mass data:116.112633223
C12N15 Mass data:110.086184252
C13N15 Mass data:117.109668116

Miscellanea

Order_Status:DONE
Organism:map; bpm; ko; afer243159; bpse28450
Location:Fridge C UW Box 6 C7
Isomer:
Salt:
Data Source:kegg;pdb;biocyc;um-bbd
Similar Structure:
Comments: