3-isocyanato-1,1,5-trimethylcyclohexane

C10H17NO — CID 12766933

IUPAC3-isocyanato-1,1,5-trimethylcyclohexane
SMILESCC1CC(N=C=O)CC(C)(C)C1
InChIInChI=1S/C10H17NO/c1-8-4-9(11-7-12)6-10(2,3)5-8/h8-9H,4-6H2,1-3H3
InChIKeyURTHTVUJNWVGAB-UHFFFAOYSA-N
MW167.25 g/mol
LogP2.54
Rot. Bonds1

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

3-isocyanato-1,1,5-trimethylcyclohexane (PubChem CID 12766933) has the molecular formula C10H17NO and a molecular weight of 167.25 g/mol. Its IUPAC name is 3-isocyanato-1,1,5-trimethylcyclohexane.

Molecular Properties

Compound Name3-isocyanato-1,1,5-trimethylcyclohexane
PubChem CID12766933
Molecular FormulaC10H17NO
Molecular Weight167.25 g/mol
Exact Mass167.13
IUPAC Name3-isocyanato-1,1,5-trimethylcyclohexane
SMILESCC1CC(N=C=O)CC(C)(C)C1
InChIInChI=1S/C10H17NO/c1-8-4-9(11-7-12)6-10(2,3)5-8/h8-9H,4-6H2,1-3H3
InChIKeyURTHTVUJNWVGAB-UHFFFAOYSA-N
XLogP2.54
TPSA29.43 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500167.25
LogP ≤ 52.54
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 3-isocyanato-1,1,5-trimethylcyclohexane?
The IUPAC name of 3-isocyanato-1,1,5-trimethylcyclohexane (CID 12766933) is 3-isocyanato-1,1,5-trimethylcyclohexane.
What is the SMILES notation for 3-isocyanato-1,1,5-trimethylcyclohexane?
The canonical SMILES for 3-isocyanato-1,1,5-trimethylcyclohexane is CC1CC(N=C=O)CC(C)(C)C1.
What is the InChIKey of 3-isocyanato-1,1,5-trimethylcyclohexane?
The InChIKey is URTHTVUJNWVGAB-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H17NO/c1-8-4-9(11-7-12)6-10(2,3)5-8/h8-9H,4-6H2,1-3H3.
What are the key properties of 3-isocyanato-1,1,5-trimethylcyclohexane?
3-isocyanato-1,1,5-trimethylcyclohexane has a molecular weight of 167.25 g/mol, XLogP of 2.54, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-isocyanato-1,1,5-trimethylcyclohexane is sourced from PubChem (CID 12766933), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).