3-(isocyanatomethyl)-3,5,5-trimethylcyclohexane-1-carbaldehyde

C12H19NO2 — CID 59069016

IUPAC3-(isocyanatomethyl)-3,5,5-trimethylcyclohexane-1-carbaldehyde
SMILESCC1(C)CC(C=O)CC(C)(CN=C=O)C1
InChIInChI=1S/C12H19NO2/c1-11(2)4-10(6-14)5-12(3,7-11)8-13-9-15/h6,10H,4-5,7-8H2,1-3H3
InChIKeyXMBXCLVEIKZJEJ-UHFFFAOYSA-N
MW209.29 g/mol
LogP2.35
Rot. Bonds3

About 3-(isocyanatomethyl)-3,5,5-trimethylcyclohexane-1-carbaldehyde

3-(isocyanatomethyl)-3,5,5-trimethylcyclohexane-1-carbaldehyde (PubChem CID 59069016) has the molecular formula C12H19NO2 and a molecular weight of 209.29 g/mol. Its IUPAC name is 3-(isocyanatomethyl)-3,5,5-trimethylcyclohexane-1-carbaldehyde.

Molecular Properties

Compound Name3-(isocyanatomethyl)-3,5,5-trimethylcyclohexane-1-carbaldehyde
PubChem CID59069016
Molecular FormulaC12H19NO2
Molecular Weight209.29 g/mol
Exact Mass209.14
IUPAC Name3-(isocyanatomethyl)-3,5,5-trimethylcyclohexane-1-carbaldehyde
SMILESCC1(C)CC(C=O)CC(C)(CN=C=O)C1
InChIInChI=1S/C12H19NO2/c1-11(2)4-10(6-14)5-12(3,7-11)8-13-9-15/h6,10H,4-5,7-8H2,1-3H3
InChIKeyXMBXCLVEIKZJEJ-UHFFFAOYSA-N
XLogP2.35
TPSA46.50 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500209.29
LogP ≤ 52.35
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'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-(isocyanatomethyl)-3,5,5-trimethylcyclohexane-1-carbaldehyde?
The IUPAC name of 3-(isocyanatomethyl)-3,5,5-trimethylcyclohexane-1-carbaldehyde (CID 59069016) is 3-(isocyanatomethyl)-3,5,5-trimethylcyclohexane-1-carbaldehyde.
What is the SMILES notation for 3-(isocyanatomethyl)-3,5,5-trimethylcyclohexane-1-carbaldehyde?
The canonical SMILES for 3-(isocyanatomethyl)-3,5,5-trimethylcyclohexane-1-carbaldehyde is CC1(C)CC(C=O)CC(C)(CN=C=O)C1.
What is the InChIKey of 3-(isocyanatomethyl)-3,5,5-trimethylcyclohexane-1-carbaldehyde?
The InChIKey is XMBXCLVEIKZJEJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H19NO2/c1-11(2)4-10(6-14)5-12(3,7-11)8-13-9-15/h6,10H,4-5,7-8H2,1-3H3.
What are the key properties of 3-(isocyanatomethyl)-3,5,5-trimethylcyclohexane-1-carbaldehyde?
3-(isocyanatomethyl)-3,5,5-trimethylcyclohexane-1-carbaldehyde has a molecular weight of 209.29 g/mol, XLogP of 2.35, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(isocyanatomethyl)-3,5,5-trimethylcyclohexane-1-carbaldehyde is sourced from PubChem (CID 59069016), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).