(3-isocyanatocyclopentyl)oxycyclohexane

C12H19NO2 — CID 83834564

IUPAC(3-isocyanatocyclopentyl)oxycyclohexane
SMILESO=C=NC1CCC(OC2CCCCC2)C1
InChIInChI=1S/C12H19NO2/c14-9-13-10-6-7-12(8-10)15-11-4-2-1-3-5-11/h10-12H,1-8H2
InChIKeyGCTUFYNCKOEQNH-UHFFFAOYSA-N
MW209.29 g/mol
LogP2.59
Rot. Bonds3

About (3-isocyanatocyclopentyl)oxycyclohexane

(3-isocyanatocyclopentyl)oxycyclohexane (PubChem CID 83834564) has the molecular formula C12H19NO2 and a molecular weight of 209.29 g/mol. Its IUPAC name is (3-isocyanatocyclopentyl)oxycyclohexane.

Molecular Properties

Compound Name(3-isocyanatocyclopentyl)oxycyclohexane
PubChem CID83834564
Molecular FormulaC12H19NO2
Molecular Weight209.29 g/mol
Exact Mass209.14
IUPAC Name(3-isocyanatocyclopentyl)oxycyclohexane
SMILESO=C=NC1CCC(OC2CCCCC2)C1
InChIInChI=1S/C12H19NO2/c14-9-13-10-6-7-12(8-10)15-11-4-2-1-3-5-11/h10-12H,1-8H2
InChIKeyGCTUFYNCKOEQNH-UHFFFAOYSA-N
XLogP2.59
TPSA38.66 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500209.29
LogP ≤ 52.59
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'isocyanate', 'substructure': 'N/A'}

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Related Compounds

1,3,5-triisocyanatocycloheptane
CID 23117291
1,4-bis[(4-cyclohexyloxycyclohexyl)oxy]cyclohexane
CID 140552812
trans-(1R,3R)-1-isocyanato-3-methoxycyclohexane
CID 130763679
1,6-diisocyanatocyclodecane
CID 126756380
1-isocyanato-3-[(3-isocyanatocycloheptyl)methyl]cycloheptane
CID 135184106
cyclobutyloxycyclohexane
CID 89332762
CID 173424592
CID 173424592
2-chloro-1-(cyclohexylmethyl)-4-isocyanatocyclohexane
CID 156560207
1,6-diisocyanatohexane;isocyanatocyclohexane
CID 88803406
4-cyclohexyloxycyclohexan-1-amine
CID 19694008
3-cyclohexyloxycyclohexan-1-amine
CID 79464649
cyclopropyloxycyclopropane
CID 19900876

Frequently Asked Questions

What is the IUPAC name of (3-isocyanatocyclopentyl)oxycyclohexane?
The IUPAC name of (3-isocyanatocyclopentyl)oxycyclohexane (CID 83834564) is (3-isocyanatocyclopentyl)oxycyclohexane.
What is the SMILES notation for (3-isocyanatocyclopentyl)oxycyclohexane?
The canonical SMILES for (3-isocyanatocyclopentyl)oxycyclohexane is O=C=NC1CCC(OC2CCCCC2)C1.
What is the InChIKey of (3-isocyanatocyclopentyl)oxycyclohexane?
The InChIKey is GCTUFYNCKOEQNH-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H19NO2/c14-9-13-10-6-7-12(8-10)15-11-4-2-1-3-5-11/h10-12H,1-8H2.
What are the key properties of (3-isocyanatocyclopentyl)oxycyclohexane?
(3-isocyanatocyclopentyl)oxycyclohexane has a molecular weight of 209.29 g/mol, XLogP of 2.59, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3-isocyanatocyclopentyl)oxycyclohexane is sourced from PubChem (CID 83834564), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).