1-ethyl-1-isocyanato-3-(isocyanatomethyl)cyclohexane

C11H16N2O2 — CID 87690240

IUPAC1-ethyl-1-isocyanato-3-(isocyanatomethyl)cyclohexane
SMILESCCC1(N=C=O)CCCC(CN=C=O)C1
InChIInChI=1S/C11H16N2O2/c1-2-11(13-9-15)5-3-4-10(6-11)7-12-8-14/h10H,2-7H2,1H3
InChIKeyLQONFHRNMONSCF-UHFFFAOYSA-N
MW208.26 g/mol
LogP2.00
Rot. Bonds4

About 1-ethyl-1-isocyanato-3-(isocyanatomethyl)cyclohexane

1-ethyl-1-isocyanato-3-(isocyanatomethyl)cyclohexane (PubChem CID 87690240) has the molecular formula C11H16N2O2 and a molecular weight of 208.26 g/mol. Its IUPAC name is 1-ethyl-1-isocyanato-3-(isocyanatomethyl)cyclohexane.

Molecular Properties

Compound Name1-ethyl-1-isocyanato-3-(isocyanatomethyl)cyclohexane
PubChem CID87690240
Molecular FormulaC11H16N2O2
Molecular Weight208.26 g/mol
Exact Mass208.12
IUPAC Name1-ethyl-1-isocyanato-3-(isocyanatomethyl)cyclohexane
SMILESCCC1(N=C=O)CCCC(CN=C=O)C1
InChIInChI=1S/C11H16N2O2/c1-2-11(13-9-15)5-3-4-10(6-11)7-12-8-14/h10H,2-7H2,1H3
InChIKeyLQONFHRNMONSCF-UHFFFAOYSA-N
XLogP2.00
TPSA58.86 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500208.26
LogP ≤ 52.00
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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 1-ethyl-1-isocyanato-3-(isocyanatomethyl)cyclohexane?
The IUPAC name of 1-ethyl-1-isocyanato-3-(isocyanatomethyl)cyclohexane (CID 87690240) is 1-ethyl-1-isocyanato-3-(isocyanatomethyl)cyclohexane.
What is the SMILES notation for 1-ethyl-1-isocyanato-3-(isocyanatomethyl)cyclohexane?
The canonical SMILES for 1-ethyl-1-isocyanato-3-(isocyanatomethyl)cyclohexane is CCC1(N=C=O)CCCC(CN=C=O)C1.
What is the InChIKey of 1-ethyl-1-isocyanato-3-(isocyanatomethyl)cyclohexane?
The InChIKey is LQONFHRNMONSCF-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H16N2O2/c1-2-11(13-9-15)5-3-4-10(6-11)7-12-8-14/h10H,2-7H2,1H3.
What are the key properties of 1-ethyl-1-isocyanato-3-(isocyanatomethyl)cyclohexane?
1-ethyl-1-isocyanato-3-(isocyanatomethyl)cyclohexane has a molecular weight of 208.26 g/mol, XLogP of 2.00, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-ethyl-1-isocyanato-3-(isocyanatomethyl)cyclohexane is sourced from PubChem (CID 87690240), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).