3-(isocyanatomethyl)cyclohexene

C8H11NO — CID 134420334

IUPAC3-(isocyanatomethyl)cyclohexene
SMILESO=C=NCC1C=CCCC1
InChIInChI=1S/C8H11NO/c10-7-9-6-8-4-2-1-3-5-8/h2,4,8H,1,3,5-6H2
InChIKeyIKMZKXYNTUZTBL-UHFFFAOYSA-N
MW137.18 g/mol
LogP1.68
Rot. Bonds2

About 3-(isocyanatomethyl)cyclohexene

3-(isocyanatomethyl)cyclohexene (PubChem CID 134420334) has the molecular formula C8H11NO and a molecular weight of 137.18 g/mol. Its IUPAC name is 3-(isocyanatomethyl)cyclohexene.

Molecular Properties

Compound Name3-(isocyanatomethyl)cyclohexene
PubChem CID134420334
Molecular FormulaC8H11NO
Molecular Weight137.18 g/mol
Exact Mass137.08
IUPAC Name3-(isocyanatomethyl)cyclohexene
SMILESO=C=NCC1C=CCCC1
InChIInChI=1S/C8H11NO/c10-7-9-6-8-4-2-1-3-5-8/h2,4,8H,1,3,5-6H2
InChIKeyIKMZKXYNTUZTBL-UHFFFAOYSA-N
XLogP1.68
TPSA29.43 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500137.18
LogP ≤ 51.68
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)cyclohexene?
The IUPAC name of 3-(isocyanatomethyl)cyclohexene (CID 134420334) is 3-(isocyanatomethyl)cyclohexene.
What is the SMILES notation for 3-(isocyanatomethyl)cyclohexene?
The canonical SMILES for 3-(isocyanatomethyl)cyclohexene is O=C=NCC1C=CCCC1.
What is the InChIKey of 3-(isocyanatomethyl)cyclohexene?
The InChIKey is IKMZKXYNTUZTBL-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H11NO/c10-7-9-6-8-4-2-1-3-5-8/h2,4,8H,1,3,5-6H2.
What are the key properties of 3-(isocyanatomethyl)cyclohexene?
3-(isocyanatomethyl)cyclohexene has a molecular weight of 137.18 g/mol, XLogP of 1.68, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(isocyanatomethyl)cyclohexene is sourced from PubChem (CID 134420334), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).