3-[4-(2-cyanoethoxy)cyclohexyl]oxypropanenitrile

C12H18N2O2 — CID 154323667

IUPAC3-[4-(2-cyanoethoxy)cyclohexyl]oxypropanenitrile
SMILESN#CCCOC1CCC(OCCC#N)CC1
InChIInChI=1S/C12H18N2O2/c13-7-1-9-15-11-3-5-12(6-4-11)16-10-2-8-14/h11-12H,1-6,9-10H2
InChIKeyJSQFISVBJPUVSB-UHFFFAOYSA-N
MW222.29 g/mol
LogP2.16
Rot. Bonds6

About 3-[4-(2-cyanoethoxy)cyclohexyl]oxypropanenitrile

3-[4-(2-cyanoethoxy)cyclohexyl]oxypropanenitrile (PubChem CID 154323667) has the molecular formula C12H18N2O2 and a molecular weight of 222.29 g/mol. Its IUPAC name is 3-[4-(2-cyanoethoxy)cyclohexyl]oxypropanenitrile.

Molecular Properties

Compound Name3-[4-(2-cyanoethoxy)cyclohexyl]oxypropanenitrile
PubChem CID154323667
Molecular FormulaC12H18N2O2
Molecular Weight222.29 g/mol
Exact Mass222.14
IUPAC Name3-[4-(2-cyanoethoxy)cyclohexyl]oxypropanenitrile
SMILESN#CCCOC1CCC(OCCC#N)CC1
InChIInChI=1S/C12H18N2O2/c13-7-1-9-15-11-3-5-12(6-4-11)16-10-2-8-14/h11-12H,1-6,9-10H2
InChIKeyJSQFISVBJPUVSB-UHFFFAOYSA-N
XLogP2.16
TPSA66.04 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500222.29
LogP ≤ 52.16
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

3-(azetidin-3-yloxy)propanenitrile;hydrochloride
CID 170627171
4-(3,4-dimethylcyclohexyl)oxybutanenitrile
CID 64744374
3-(2-cyclohexyloxyethylamino)propanenitrile
CID 63828223
4-(2-cyclopentyloxyethylamino)butanenitrile
CID 63827839
3-[3-(2-cyanoethoxy)-2,2,4,4-tetramethylcyclobutyl]oxypropanenitrile
CID 6432175
3-[4-(3-hydroxypropoxy)piperidin-1-yl]propanenitrile
CID 69021170
tert-butyl (3S)-3-(2-cyanoethoxy)pyrrolidine-1-carboxylate
CID 86630776
6-(2-cyanoethoxy)hexanenitrile
CID 142730413
2-cyclopropyloxyethanethiol
CID 146048998
tert-butyl 3-(2-cyanoethoxy)azetidine-1-carboxylate
CID 170627049
3-(cyclopentylmethoxy)propanenitrile
CID 66324120
N-(2-cyanoethyl)-N-ethyl-3-piperidin-4-yloxypropanamide
CID 63875978

Frequently Asked Questions

What is the IUPAC name of 3-[4-(2-cyanoethoxy)cyclohexyl]oxypropanenitrile?
The IUPAC name of 3-[4-(2-cyanoethoxy)cyclohexyl]oxypropanenitrile (CID 154323667) is 3-[4-(2-cyanoethoxy)cyclohexyl]oxypropanenitrile.
What is the SMILES notation for 3-[4-(2-cyanoethoxy)cyclohexyl]oxypropanenitrile?
The canonical SMILES for 3-[4-(2-cyanoethoxy)cyclohexyl]oxypropanenitrile is N#CCCOC1CCC(OCCC#N)CC1.
What is the InChIKey of 3-[4-(2-cyanoethoxy)cyclohexyl]oxypropanenitrile?
The InChIKey is JSQFISVBJPUVSB-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H18N2O2/c13-7-1-9-15-11-3-5-12(6-4-11)16-10-2-8-14/h11-12H,1-6,9-10H2.
What are the key properties of 3-[4-(2-cyanoethoxy)cyclohexyl]oxypropanenitrile?
3-[4-(2-cyanoethoxy)cyclohexyl]oxypropanenitrile has a molecular weight of 222.29 g/mol, XLogP of 2.16, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-(2-cyanoethoxy)cyclohexyl]oxypropanenitrile is sourced from PubChem (CID 154323667), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).