[1-(isocyanatomethyl)cyclohexyl] acetate

C10H15NO3 — CID 87786975

IUPAC[1-(isocyanatomethyl)cyclohexyl] acetate
SMILESCC(=O)OC1(CN=C=O)CCCCC1
InChIInChI=1S/C10H15NO3/c1-9(13)14-10(7-11-8-12)5-3-2-4-6-10/h2-7H2,1H3
InChIKeyVAAXYADINAGZAA-UHFFFAOYSA-N
MW197.23 g/mol
LogP1.59
Rot. Bonds3

About [1-(isocyanatomethyl)cyclohexyl] acetate

[1-(isocyanatomethyl)cyclohexyl] acetate (PubChem CID 87786975) has the molecular formula C10H15NO3 and a molecular weight of 197.23 g/mol. Its IUPAC name is [1-(isocyanatomethyl)cyclohexyl] acetate.

Molecular Properties

Compound Name[1-(isocyanatomethyl)cyclohexyl] acetate
PubChem CID87786975
Molecular FormulaC10H15NO3
Molecular Weight197.23 g/mol
Exact Mass197.11
IUPAC Name[1-(isocyanatomethyl)cyclohexyl] acetate
SMILESCC(=O)OC1(CN=C=O)CCCCC1
InChIInChI=1S/C10H15NO3/c1-9(13)14-10(7-11-8-12)5-3-2-4-6-10/h2-7H2,1H3
InChIKeyVAAXYADINAGZAA-UHFFFAOYSA-N
XLogP1.59
TPSA55.73 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500197.23
LogP ≤ 51.59
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-(isocyanatomethyl)cyclohexyl] acetate?
The IUPAC name of [1-(isocyanatomethyl)cyclohexyl] acetate (CID 87786975) is [1-(isocyanatomethyl)cyclohexyl] acetate.
What is the SMILES notation for [1-(isocyanatomethyl)cyclohexyl] acetate?
The canonical SMILES for [1-(isocyanatomethyl)cyclohexyl] acetate is CC(=O)OC1(CN=C=O)CCCCC1.
What is the InChIKey of [1-(isocyanatomethyl)cyclohexyl] acetate?
The InChIKey is VAAXYADINAGZAA-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H15NO3/c1-9(13)14-10(7-11-8-12)5-3-2-4-6-10/h2-7H2,1H3.
What are the key properties of [1-(isocyanatomethyl)cyclohexyl] acetate?
[1-(isocyanatomethyl)cyclohexyl] acetate has a molecular weight of 197.23 g/mol, XLogP of 1.59, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [1-(isocyanatomethyl)cyclohexyl] acetate is sourced from PubChem (CID 87786975), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).