3-ethyl-2,4-diisocyanato-5-methylcyclohexan-1-one

C11H14N2O3 — CID 23514609

IUPAC3-ethyl-2,4-diisocyanato-5-methylcyclohexan-1-one
SMILESCCC1C(N=C=O)C(=O)CC(C)C1N=C=O
InChIInChI=1S/C11H14N2O3/c1-3-8-10(12-5-14)7(2)4-9(16)11(8)13-6-15/h7-8,10-11H,3-4H2,1-2H3
InChIKeyGUOTUSYCLGTLPO-UHFFFAOYSA-N
MW222.24 g/mol
LogP1.03
Rot. Bonds3

About 3-ethyl-2,4-diisocyanato-5-methylcyclohexan-1-one

3-ethyl-2,4-diisocyanato-5-methylcyclohexan-1-one (PubChem CID 23514609) has the molecular formula C11H14N2O3 and a molecular weight of 222.24 g/mol. Its IUPAC name is 3-ethyl-2,4-diisocyanato-5-methylcyclohexan-1-one.

Molecular Properties

Compound Name3-ethyl-2,4-diisocyanato-5-methylcyclohexan-1-one
PubChem CID23514609
Molecular FormulaC11H14N2O3
Molecular Weight222.24 g/mol
Exact Mass222.10
IUPAC Name3-ethyl-2,4-diisocyanato-5-methylcyclohexan-1-one
SMILESCCC1C(N=C=O)C(=O)CC(C)C1N=C=O
InChIInChI=1S/C11H14N2O3/c1-3-8-10(12-5-14)7(2)4-9(16)11(8)13-6-15/h7-8,10-11H,3-4H2,1-2H3
InChIKeyGUOTUSYCLGTLPO-UHFFFAOYSA-N
XLogP1.03
TPSA75.93 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500222.24
LogP ≤ 51.03
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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 3-ethyl-2,4-diisocyanato-5-methylcyclohexan-1-one?
The IUPAC name of 3-ethyl-2,4-diisocyanato-5-methylcyclohexan-1-one (CID 23514609) is 3-ethyl-2,4-diisocyanato-5-methylcyclohexan-1-one.
What is the SMILES notation for 3-ethyl-2,4-diisocyanato-5-methylcyclohexan-1-one?
The canonical SMILES for 3-ethyl-2,4-diisocyanato-5-methylcyclohexan-1-one is CCC1C(N=C=O)C(=O)CC(C)C1N=C=O.
What is the InChIKey of 3-ethyl-2,4-diisocyanato-5-methylcyclohexan-1-one?
The InChIKey is GUOTUSYCLGTLPO-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H14N2O3/c1-3-8-10(12-5-14)7(2)4-9(16)11(8)13-6-15/h7-8,10-11H,3-4H2,1-2H3.
What are the key properties of 3-ethyl-2,4-diisocyanato-5-methylcyclohexan-1-one?
3-ethyl-2,4-diisocyanato-5-methylcyclohexan-1-one has a molecular weight of 222.24 g/mol, XLogP of 1.03, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-ethyl-2,4-diisocyanato-5-methylcyclohexan-1-one is sourced from PubChem (CID 23514609), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).