1,1-diethyl-2-isocyanatocyclohexane

C11H19NO — CID 57196373

IUPAC1,1-diethyl-2-isocyanatocyclohexane
SMILESCCC1(CC)CCCCC1N=C=O
InChIInChI=1S/C11H19NO/c1-3-11(4-2)8-6-5-7-10(11)12-9-13/h10H,3-8H2,1-2H3
InChIKeyGQXVPEBUGKIYLX-UHFFFAOYSA-N
MW181.28 g/mol
LogP3.07
Rot. Bonds3

About 1,1-diethyl-2-isocyanatocyclohexane

1,1-diethyl-2-isocyanatocyclohexane (PubChem CID 57196373) has the molecular formula C11H19NO and a molecular weight of 181.28 g/mol. Its IUPAC name is 1,1-diethyl-2-isocyanatocyclohexane.

Molecular Properties

Compound Name1,1-diethyl-2-isocyanatocyclohexane
PubChem CID57196373
Molecular FormulaC11H19NO
Molecular Weight181.28 g/mol
Exact Mass181.15
IUPAC Name1,1-diethyl-2-isocyanatocyclohexane
SMILESCCC1(CC)CCCCC1N=C=O
InChIInChI=1S/C11H19NO/c1-3-11(4-2)8-6-5-7-10(11)12-9-13/h10H,3-8H2,1-2H3
InChIKeyGQXVPEBUGKIYLX-UHFFFAOYSA-N
XLogP3.07
TPSA29.43 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500181.28
LogP ≤ 53.07
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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 1,1-diethyl-2-isocyanatocyclohexane?
The IUPAC name of 1,1-diethyl-2-isocyanatocyclohexane (CID 57196373) is 1,1-diethyl-2-isocyanatocyclohexane.
What is the SMILES notation for 1,1-diethyl-2-isocyanatocyclohexane?
The canonical SMILES for 1,1-diethyl-2-isocyanatocyclohexane is CCC1(CC)CCCCC1N=C=O.
What is the InChIKey of 1,1-diethyl-2-isocyanatocyclohexane?
The InChIKey is GQXVPEBUGKIYLX-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H19NO/c1-3-11(4-2)8-6-5-7-10(11)12-9-13/h10H,3-8H2,1-2H3.
What are the key properties of 1,1-diethyl-2-isocyanatocyclohexane?
1,1-diethyl-2-isocyanatocyclohexane has a molecular weight of 181.28 g/mol, XLogP of 3.07, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1,1-diethyl-2-isocyanatocyclohexane is sourced from PubChem (CID 57196373), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).