Standard Compound Records

2D-Structure

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]

Atom ID	Atom Type	SMILES Canonical ID	SMILES Symmetry Class	Neighbors	InChI Canonical ID	InChI Symmetry Class	Empirical Chemical Shift	Theoretical Chemical Shift	Experimental Chemical Shift	Literature NMR Data
1	N	13	6	12,19	8	8	N_A	N_A	N_A	N_A
2	C4	12	5	13	1	1	156.0	N_A	N_A	153.9
3	C3	19	10	13,17,18,11	7	7	51.5	N_A	N_A	51.6
4	C2	17	9	19,15,7,8	5	5	32.8	N_A	N_A	32.6
5	C2	15	8	17,14,3,4	3	3	24.0	N_A	N_A	22.7
6	C2	14	7	15,16,1,2	2	2	28.0	N_A	N_A	24.9
7	C2	16	8	14,18,5,6	4	3	24.0	N_A	N_A	22.7
8	C2	18	9	19,16,9,10	6	5	32.8	N_A	N_A	32.6
9	H	11	4	19	N_A	N_A	3.47	N_A	N_A	N_A
10	H	7	3	17	N_A	N_A	1.605	N_A	N_A	N_A
11	H	8	3	17	N_A	N_A	1.855	N_A	N_A	N_A
12	H	3	2	15	N_A	N_A	1.39	N_A	N_A	N_A
13	H	4	2	15	N_A	N_A	1.49	N_A	N_A	N_A
14	H	1	1	14	N_A	N_A	1.425	N_A	N_A	N_A
15	H	2	1	14	N_A	N_A	1.455	N_A	N_A	N_A
16	H	5	2	16	N_A	N_A	1.39	N_A	N_A	N_A
17	H	6	2	16	N_A	N_A	1.49	N_A	N_A	N_A
18	H	9	3	18	N_A	N_A	1.605	N_A	N_A	N_A
19	H	10	3	18	N_A	N_A	1.855	N_A	N_A	N_A