(3-cyanato-1,4-dimethylcyclopentyl)methyl cyanate

C10H14N2O2 — CID 135269708

IUPAC(3-cyanato-1,4-dimethylcyclopentyl)methyl cyanate
SMILESCC1CC(C)(COC#N)CC1OC#N
InChIInChI=1S/C10H14N2O2/c1-8-3-10(2,5-13-6-11)4-9(8)14-7-12/h8-9H,3-5H2,1-2H3
InChIKeyDPYQKXYPDRKGLN-UHFFFAOYSA-N
MW194.23 g/mol
LogP1.79
Rot. Bonds3

About (3-cyanato-1,4-dimethylcyclopentyl)methyl cyanate

(3-cyanato-1,4-dimethylcyclopentyl)methyl cyanate (PubChem CID 135269708) has the molecular formula C10H14N2O2 and a molecular weight of 194.23 g/mol. Its IUPAC name is (3-cyanato-1,4-dimethylcyclopentyl)methyl cyanate.

Molecular Properties

Compound Name(3-cyanato-1,4-dimethylcyclopentyl)methyl cyanate
PubChem CID135269708
Molecular FormulaC10H14N2O2
Molecular Weight194.23 g/mol
Exact Mass194.11
IUPAC Name(3-cyanato-1,4-dimethylcyclopentyl)methyl cyanate
SMILESCC1CC(C)(COC#N)CC1OC#N
InChIInChI=1S/C10H14N2O2/c1-8-3-10(2,5-13-6-11)4-9(8)14-7-12/h8-9H,3-5H2,1-2H3
InChIKeyDPYQKXYPDRKGLN-UHFFFAOYSA-N
XLogP1.79
TPSA66.04 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500194.23
LogP ≤ 51.79
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'cyanate_/aminonitrile_/thiocyanate', 'substructure': 'N/A'}

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Related Compounds

(3-ethyl-3,5,5-trimethylcyclohexyl) cyanate
CID 162758455
[3,3,5-trimethyl-5-(2-methylpropyl)cyclohexyl] cyanate
CID 162758456
2-[[3-(cyanatomethyl)-3,5,5-trimethylcyclohexyl]carbamoyloxy]ethyl prop-2-enoate
CID 164583847
[3-(2-hydroxypropyl)-3,5,5-trimethylcyclohexyl] cyanate
CID 153361069
butyl-[2-[[3-(cyanatomethyl)-3,5,5-trimethylcyclohexyl]carbamoyloxy]ethyl]-dimethylazanium
CID 145131676
1,5-diethyl-1,3,5,7-tetramethylcyclooctane
CID 158662889
(1S,2R,5R)-5-ethyl-2,5-dimethylcyclohexan-1-ol
CID 130762477
[(1R,2S,4S,5S)-2,3,4,5,6-pentacyanato-3-ethylcyclohexyl] cyanate
CID 67876258
3-ethyl-3-methylcyclobutan-1-amine
CID 121388624
1-(chloromethyl)-1,3-dimethylcyclobutane
CID 164652418
ethyl cyanate;methane
CID 157371162
1-(1,2-dimethylcyclopropyl)oxy-1,2-dimethylcyclopropane
CID 175071290

Frequently Asked Questions

What is the IUPAC name of (3-cyanato-1,4-dimethylcyclopentyl)methyl cyanate?
The IUPAC name of (3-cyanato-1,4-dimethylcyclopentyl)methyl cyanate (CID 135269708) is (3-cyanato-1,4-dimethylcyclopentyl)methyl cyanate.
What is the SMILES notation for (3-cyanato-1,4-dimethylcyclopentyl)methyl cyanate?
The canonical SMILES for (3-cyanato-1,4-dimethylcyclopentyl)methyl cyanate is CC1CC(C)(COC#N)CC1OC#N.
What is the InChIKey of (3-cyanato-1,4-dimethylcyclopentyl)methyl cyanate?
The InChIKey is DPYQKXYPDRKGLN-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H14N2O2/c1-8-3-10(2,5-13-6-11)4-9(8)14-7-12/h8-9H,3-5H2,1-2H3.
What are the key properties of (3-cyanato-1,4-dimethylcyclopentyl)methyl cyanate?
(3-cyanato-1,4-dimethylcyclopentyl)methyl cyanate has a molecular weight of 194.23 g/mol, XLogP of 1.79, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3-cyanato-1,4-dimethylcyclopentyl)methyl cyanate is sourced from PubChem (CID 135269708), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).