3-(isocyanatomethyl)-3,5,5-trimethylcyclohexene

C11H17NO — CID 154267175

IUPAC3-(isocyanatomethyl)-3,5,5-trimethylcyclohexene
SMILESCC1(C)CC=CC(C)(CN=C=O)C1
InChIInChI=1S/C11H17NO/c1-10(2)5-4-6-11(3,7-10)8-12-9-13/h4,6H,5,7-8H2,1-3H3
InChIKeyOMZJLPNCBLYISA-UHFFFAOYSA-N
MW179.26 g/mol
LogP2.70
Rot. Bonds2

About 3-(isocyanatomethyl)-3,5,5-trimethylcyclohexene

3-(isocyanatomethyl)-3,5,5-trimethylcyclohexene (PubChem CID 154267175) has the molecular formula C11H17NO and a molecular weight of 179.26 g/mol. Its IUPAC name is 3-(isocyanatomethyl)-3,5,5-trimethylcyclohexene.

Molecular Properties

Compound Name3-(isocyanatomethyl)-3,5,5-trimethylcyclohexene
PubChem CID154267175
Molecular FormulaC11H17NO
Molecular Weight179.26 g/mol
Exact Mass179.13
IUPAC Name3-(isocyanatomethyl)-3,5,5-trimethylcyclohexene
SMILESCC1(C)CC=CC(C)(CN=C=O)C1
InChIInChI=1S/C11H17NO/c1-10(2)5-4-6-11(3,7-10)8-12-9-13/h4,6H,5,7-8H2,1-3H3
InChIKeyOMZJLPNCBLYISA-UHFFFAOYSA-N
XLogP2.70
TPSA29.43 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500179.26
LogP ≤ 52.70
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'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-(isocyanatomethyl)-3,5,5-trimethylcyclohexene?
The IUPAC name of 3-(isocyanatomethyl)-3,5,5-trimethylcyclohexene (CID 154267175) is 3-(isocyanatomethyl)-3,5,5-trimethylcyclohexene.
What is the SMILES notation for 3-(isocyanatomethyl)-3,5,5-trimethylcyclohexene?
The canonical SMILES for 3-(isocyanatomethyl)-3,5,5-trimethylcyclohexene is CC1(C)CC=CC(C)(CN=C=O)C1.
What is the InChIKey of 3-(isocyanatomethyl)-3,5,5-trimethylcyclohexene?
The InChIKey is OMZJLPNCBLYISA-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H17NO/c1-10(2)5-4-6-11(3,7-10)8-12-9-13/h4,6H,5,7-8H2,1-3H3.
What are the key properties of 3-(isocyanatomethyl)-3,5,5-trimethylcyclohexene?
3-(isocyanatomethyl)-3,5,5-trimethylcyclohexene has a molecular weight of 179.26 g/mol, XLogP of 2.70, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(isocyanatomethyl)-3,5,5-trimethylcyclohexene is sourced from PubChem (CID 154267175), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).