[4-(isocyanatomethyl)cyclohexyl]methyl cyanate;methane

C11H18N2O2 — CID 158744160

IUPAC[4-(isocyanatomethyl)cyclohexyl]methyl cyanate;methane
SMILESC.N#COCC1CCC(CN=C=O)CC1
InChIInChI=1S/C10H14N2O2.CH4/c11-7-14-6-10-3-1-9(2-4-10)5-12-8-13;/h9-10H,1-6H2;1H4
InChIKeyIMRCXUMSIDAUFZ-UHFFFAOYSA-N
MW210.28 g/mol
LogP2.26
Rot. Bonds4

About [4-(isocyanatomethyl)cyclohexyl]methyl cyanate;methane

[4-(isocyanatomethyl)cyclohexyl]methyl cyanate;methane (PubChem CID 158744160) has the molecular formula C11H18N2O2 and a molecular weight of 210.28 g/mol. Its IUPAC name is [4-(isocyanatomethyl)cyclohexyl]methyl cyanate;methane.

Molecular Properties

Compound Name[4-(isocyanatomethyl)cyclohexyl]methyl cyanate;methane
PubChem CID158744160
Molecular FormulaC11H18N2O2
Molecular Weight210.28 g/mol
Exact Mass210.14
IUPAC Name[4-(isocyanatomethyl)cyclohexyl]methyl cyanate;methane
SMILESC.N#COCC1CCC(CN=C=O)CC1
InChIInChI=1S/C10H14N2O2.CH4/c11-7-14-6-10-3-1-9(2-4-10)5-12-8-13;/h9-10H,1-6H2;1H4
InChIKeyIMRCXUMSIDAUFZ-UHFFFAOYSA-N
XLogP2.26
TPSA62.45 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500210.28
LogP ≤ 52.26
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of [4-(isocyanatomethyl)cyclohexyl]methyl cyanate;methane?
The IUPAC name of [4-(isocyanatomethyl)cyclohexyl]methyl cyanate;methane (CID 158744160) is [4-(isocyanatomethyl)cyclohexyl]methyl cyanate;methane.
What is the SMILES notation for [4-(isocyanatomethyl)cyclohexyl]methyl cyanate;methane?
The canonical SMILES for [4-(isocyanatomethyl)cyclohexyl]methyl cyanate;methane is C.N#COCC1CCC(CN=C=O)CC1.
What is the InChIKey of [4-(isocyanatomethyl)cyclohexyl]methyl cyanate;methane?
The InChIKey is IMRCXUMSIDAUFZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H14N2O2.CH4/c11-7-14-6-10-3-1-9(2-4-10)5-12-8-13;/h9-10H,1-6H2;1H4.
What are the key properties of [4-(isocyanatomethyl)cyclohexyl]methyl cyanate;methane?
[4-(isocyanatomethyl)cyclohexyl]methyl cyanate;methane has a molecular weight of 210.28 g/mol, XLogP of 2.26, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [4-(isocyanatomethyl)cyclohexyl]methyl cyanate;methane is sourced from PubChem (CID 158744160), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).