ethyl carbamate;5-isocyanato-1-(isocyanatomethyl)-1,3,3-trimethylcyclohexane

C15H25N3O4 — CID 87581632

IUPACethyl carbamate;5-isocyanato-1-(isocyanatomethyl)-1,3,3-trimethylcyclohexane
SMILESCC1(C)CC(N=C=O)CC(C)(CN=C=O)C1.CCOC(N)=O
InChIInChI=1S/C12H18N2O2.C3H7NO2/c1-11(2)4-10(14-9-16)5-12(3,6-11)7-13-8-15;1-2-6-3(4)5/h10H,4-7H2,1-3H3;2H2,1H3,(H2,4,5)
InChIKeyLZVYFIFYRFWCCW-UHFFFAOYSA-N
MW311.38 g/mol
LogP2.34
Rot. Bonds4

About ethyl carbamate;5-isocyanato-1-(isocyanatomethyl)-1,3,3-trimethylcyclohexane

ethyl carbamate;5-isocyanato-1-(isocyanatomethyl)-1,3,3-trimethylcyclohexane (PubChem CID 87581632) has the molecular formula C15H25N3O4 and a molecular weight of 311.38 g/mol. Its IUPAC name is ethyl carbamate;5-isocyanato-1-(isocyanatomethyl)-1,3,3-trimethylcyclohexane.

Molecular Properties

Compound Nameethyl carbamate;5-isocyanato-1-(isocyanatomethyl)-1,3,3-trimethylcyclohexane
PubChem CID87581632
Molecular FormulaC15H25N3O4
Molecular Weight311.38 g/mol
Exact Mass311.18
IUPAC Nameethyl carbamate;5-isocyanato-1-(isocyanatomethyl)-1,3,3-trimethylcyclohexane
SMILESCC1(C)CC(N=C=O)CC(C)(CN=C=O)C1.CCOC(N)=O
InChIInChI=1S/C12H18N2O2.C3H7NO2/c1-11(2)4-10(14-9-16)5-12(3,6-11)7-13-8-15;1-2-6-3(4)5/h10H,4-7H2,1-3H3;2H2,1H3,(H2,4,5)
InChIKeyLZVYFIFYRFWCCW-UHFFFAOYSA-N
XLogP2.34
TPSA111.18 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500311.38
LogP ≤ 52.34
H-Bond Donors ≤ 51
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 ethyl carbamate;5-isocyanato-1-(isocyanatomethyl)-1,3,3-trimethylcyclohexane?
The IUPAC name of ethyl carbamate;5-isocyanato-1-(isocyanatomethyl)-1,3,3-trimethylcyclohexane (CID 87581632) is ethyl carbamate;5-isocyanato-1-(isocyanatomethyl)-1,3,3-trimethylcyclohexane.
What is the SMILES notation for ethyl carbamate;5-isocyanato-1-(isocyanatomethyl)-1,3,3-trimethylcyclohexane?
The canonical SMILES for ethyl carbamate;5-isocyanato-1-(isocyanatomethyl)-1,3,3-trimethylcyclohexane is CC1(C)CC(N=C=O)CC(C)(CN=C=O)C1.CCOC(N)=O.
What is the InChIKey of ethyl carbamate;5-isocyanato-1-(isocyanatomethyl)-1,3,3-trimethylcyclohexane?
The InChIKey is LZVYFIFYRFWCCW-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H18N2O2.C3H7NO2/c1-11(2)4-10(14-9-16)5-12(3,6-11)7-13-8-15;1-2-6-3(4)5/h10H,4-7H2,1-3H3;2H2,1H3,(H2,4,5).
What are the key properties of ethyl carbamate;5-isocyanato-1-(isocyanatomethyl)-1,3,3-trimethylcyclohexane?
ethyl carbamate;5-isocyanato-1-(isocyanatomethyl)-1,3,3-trimethylcyclohexane has a molecular weight of 311.38 g/mol, XLogP of 2.34, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl carbamate;5-isocyanato-1-(isocyanatomethyl)-1,3,3-trimethylcyclohexane is sourced from PubChem (CID 87581632), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).