4-(isocyanatomethyl)cyclohexene

C8H11NO — CID 63109960

IUPAC4-(isocyanatomethyl)cyclohexene
SMILESO=C=NCC1CC=CCC1
InChIInChI=1S/C8H11NO/c10-7-9-6-8-4-2-1-3-5-8/h1-2,8H,3-6H2
InChIKeyYXECUWXYZZZJNN-UHFFFAOYSA-N
MW137.18 g/mol
LogP1.68
Rot. Bonds2

About 4-(isocyanatomethyl)cyclohexene

4-(isocyanatomethyl)cyclohexene (PubChem CID 63109960) has the molecular formula C8H11NO and a molecular weight of 137.18 g/mol. Its IUPAC name is 4-(isocyanatomethyl)cyclohexene.

Molecular Properties

Compound Name4-(isocyanatomethyl)cyclohexene
PubChem CID63109960
Molecular FormulaC8H11NO
Molecular Weight137.18 g/mol
Exact Mass137.08
IUPAC Name4-(isocyanatomethyl)cyclohexene
SMILESO=C=NCC1CC=CCC1
InChIInChI=1S/C8H11NO/c10-7-9-6-8-4-2-1-3-5-8/h1-2,8H,3-6H2
InChIKeyYXECUWXYZZZJNN-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'}

Analyze 4-(isocyanatomethyl)cyclohexene with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 4-(isocyanatomethyl)cyclohexene?
The IUPAC name of 4-(isocyanatomethyl)cyclohexene (CID 63109960) is 4-(isocyanatomethyl)cyclohexene.
What is the SMILES notation for 4-(isocyanatomethyl)cyclohexene?
The canonical SMILES for 4-(isocyanatomethyl)cyclohexene is O=C=NCC1CC=CCC1.
What is the InChIKey of 4-(isocyanatomethyl)cyclohexene?
The InChIKey is YXECUWXYZZZJNN-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H11NO/c10-7-9-6-8-4-2-1-3-5-8/h1-2,8H,3-6H2.
What are the key properties of 4-(isocyanatomethyl)cyclohexene?
4-(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 4-(isocyanatomethyl)cyclohexene is sourced from PubChem (CID 63109960), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).