ethane-1,2-diol;5-isocyanato-1-(isocyanatomethyl)-1,3,3-trimethylcyclohexane

C14H24N2O4 — CID 88640831

IUPACethane-1,2-diol;5-isocyanato-1-(isocyanatomethyl)-1,3,3-trimethylcyclohexane
SMILESCC1(C)CC(N=C=O)CC(C)(CN=C=O)C1.OCCO
InChIInChI=1S/C12H18N2O2.C2H6O2/c1-11(2)4-10(14-9-16)5-12(3,6-11)7-13-8-15;3-1-2-4/h10H,4-7H2,1-3H3;3-4H,1-2H2
InChIKeyNJHZDZXSUFGWEZ-UHFFFAOYSA-N
MW284.36 g/mol
LogP1.21
Rot. Bonds4

About ethane-1,2-diol;5-isocyanato-1-(isocyanatomethyl)-1,3,3-trimethylcyclohexane

ethane-1,2-diol;5-isocyanato-1-(isocyanatomethyl)-1,3,3-trimethylcyclohexane (PubChem CID 88640831) has the molecular formula C14H24N2O4 and a molecular weight of 284.36 g/mol. Its IUPAC name is ethane-1,2-diol;5-isocyanato-1-(isocyanatomethyl)-1,3,3-trimethylcyclohexane.

Molecular Properties

Compound Nameethane-1,2-diol;5-isocyanato-1-(isocyanatomethyl)-1,3,3-trimethylcyclohexane
PubChem CID88640831
Molecular FormulaC14H24N2O4
Molecular Weight284.36 g/mol
Exact Mass284.17
IUPAC Nameethane-1,2-diol;5-isocyanato-1-(isocyanatomethyl)-1,3,3-trimethylcyclohexane
SMILESCC1(C)CC(N=C=O)CC(C)(CN=C=O)C1.OCCO
InChIInChI=1S/C12H18N2O2.C2H6O2/c1-11(2)4-10(14-9-16)5-12(3,6-11)7-13-8-15;3-1-2-4/h10H,4-7H2,1-3H3;3-4H,1-2H2
InChIKeyNJHZDZXSUFGWEZ-UHFFFAOYSA-N
XLogP1.21
TPSA99.32 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500284.36
LogP ≤ 51.21
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'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 ethane-1,2-diol;5-isocyanato-1-(isocyanatomethyl)-1,3,3-trimethylcyclohexane?
The IUPAC name of ethane-1,2-diol;5-isocyanato-1-(isocyanatomethyl)-1,3,3-trimethylcyclohexane (CID 88640831) is ethane-1,2-diol;5-isocyanato-1-(isocyanatomethyl)-1,3,3-trimethylcyclohexane.
What is the SMILES notation for ethane-1,2-diol;5-isocyanato-1-(isocyanatomethyl)-1,3,3-trimethylcyclohexane?
The canonical SMILES for ethane-1,2-diol;5-isocyanato-1-(isocyanatomethyl)-1,3,3-trimethylcyclohexane is CC1(C)CC(N=C=O)CC(C)(CN=C=O)C1.OCCO.
What is the InChIKey of ethane-1,2-diol;5-isocyanato-1-(isocyanatomethyl)-1,3,3-trimethylcyclohexane?
The InChIKey is NJHZDZXSUFGWEZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H18N2O2.C2H6O2/c1-11(2)4-10(14-9-16)5-12(3,6-11)7-13-8-15;3-1-2-4/h10H,4-7H2,1-3H3;3-4H,1-2H2.
What are the key properties of ethane-1,2-diol;5-isocyanato-1-(isocyanatomethyl)-1,3,3-trimethylcyclohexane?
ethane-1,2-diol;5-isocyanato-1-(isocyanatomethyl)-1,3,3-trimethylcyclohexane has a molecular weight of 284.36 g/mol, XLogP of 1.21, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethane-1,2-diol;5-isocyanato-1-(isocyanatomethyl)-1,3,3-trimethylcyclohexane is sourced from PubChem (CID 88640831), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).