5-isocyanato-1,3,3-trimethylcyclohexane-1-carbaldehyde

C11H17NO2 — CID 20731158

IUPAC5-isocyanato-1,3,3-trimethylcyclohexane-1-carbaldehyde
SMILESCC1(C)CC(N=C=O)CC(C)(C=O)C1
InChIInChI=1S/C11H17NO2/c1-10(2)4-9(12-8-14)5-11(3,6-10)7-13/h7,9H,4-6H2,1-3H3
InChIKeySTOROIRSJSHCRM-UHFFFAOYSA-N
MW195.26 g/mol
LogP2.11
Rot. Bonds2

About 5-isocyanato-1,3,3-trimethylcyclohexane-1-carbaldehyde

5-isocyanato-1,3,3-trimethylcyclohexane-1-carbaldehyde (PubChem CID 20731158) has the molecular formula C11H17NO2 and a molecular weight of 195.26 g/mol. Its IUPAC name is 5-isocyanato-1,3,3-trimethylcyclohexane-1-carbaldehyde.

Molecular Properties

Compound Name5-isocyanato-1,3,3-trimethylcyclohexane-1-carbaldehyde
PubChem CID20731158
Molecular FormulaC11H17NO2
Molecular Weight195.26 g/mol
Exact Mass195.13
IUPAC Name5-isocyanato-1,3,3-trimethylcyclohexane-1-carbaldehyde
SMILESCC1(C)CC(N=C=O)CC(C)(C=O)C1
InChIInChI=1S/C11H17NO2/c1-10(2)4-9(12-8-14)5-11(3,6-10)7-13/h7,9H,4-6H2,1-3H3
InChIKeySTOROIRSJSHCRM-UHFFFAOYSA-N
XLogP2.11
TPSA46.50 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500195.26
LogP ≤ 52.11
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 5-isocyanato-1,3,3-trimethylcyclohexane-1-carbaldehyde?
The IUPAC name of 5-isocyanato-1,3,3-trimethylcyclohexane-1-carbaldehyde (CID 20731158) is 5-isocyanato-1,3,3-trimethylcyclohexane-1-carbaldehyde.
What is the SMILES notation for 5-isocyanato-1,3,3-trimethylcyclohexane-1-carbaldehyde?
The canonical SMILES for 5-isocyanato-1,3,3-trimethylcyclohexane-1-carbaldehyde is CC1(C)CC(N=C=O)CC(C)(C=O)C1.
What is the InChIKey of 5-isocyanato-1,3,3-trimethylcyclohexane-1-carbaldehyde?
The InChIKey is STOROIRSJSHCRM-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H17NO2/c1-10(2)4-9(12-8-14)5-11(3,6-10)7-13/h7,9H,4-6H2,1-3H3.
What are the key properties of 5-isocyanato-1,3,3-trimethylcyclohexane-1-carbaldehyde?
5-isocyanato-1,3,3-trimethylcyclohexane-1-carbaldehyde has a molecular weight of 195.26 g/mol, XLogP of 2.11, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-isocyanato-1,3,3-trimethylcyclohexane-1-carbaldehyde is sourced from PubChem (CID 20731158), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).