cyclohex-3-en-1-ylmethyl carbamate;4-isocyanatocyclohexene

C15H22N2O3 — CID 18522635

IUPACcyclohex-3-en-1-ylmethyl carbamate;4-isocyanatocyclohexene
SMILESNC(=O)OCC1CC=CCC1.O=C=NC1CC=CCC1
InChIInChI=1S/C8H13NO2.C7H9NO/c9-8(10)11-6-7-4-2-1-3-5-7;9-6-8-7-4-2-1-3-5-7/h1-2,7H,3-6H2,(H2,9,10);1-2,7H,3-5H2
InChIKeyYEPYAQLTONJSBN-UHFFFAOYSA-N
MW278.35 g/mol
LogP2.87
Rot. Bonds3

About cyclohex-3-en-1-ylmethyl carbamate;4-isocyanatocyclohexene

cyclohex-3-en-1-ylmethyl carbamate;4-isocyanatocyclohexene (PubChem CID 18522635) has the molecular formula C15H22N2O3 and a molecular weight of 278.35 g/mol. Its IUPAC name is cyclohex-3-en-1-ylmethyl carbamate;4-isocyanatocyclohexene.

Molecular Properties

Compound Namecyclohex-3-en-1-ylmethyl carbamate;4-isocyanatocyclohexene
PubChem CID18522635
Molecular FormulaC15H22N2O3
Molecular Weight278.35 g/mol
Exact Mass278.16
IUPAC Namecyclohex-3-en-1-ylmethyl carbamate;4-isocyanatocyclohexene
SMILESNC(=O)OCC1CC=CCC1.O=C=NC1CC=CCC1
InChIInChI=1S/C8H13NO2.C7H9NO/c9-8(10)11-6-7-4-2-1-3-5-7;9-6-8-7-4-2-1-3-5-7/h1-2,7H,3-6H2,(H2,9,10);1-2,7H,3-5H2
InChIKeyYEPYAQLTONJSBN-UHFFFAOYSA-N
XLogP2.87
TPSA81.75 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500278.35
LogP ≤ 52.87
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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 cyclohex-3-en-1-ylmethyl carbamate;4-isocyanatocyclohexene 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 cyclohex-3-en-1-ylmethyl carbamate;4-isocyanatocyclohexene?
The IUPAC name of cyclohex-3-en-1-ylmethyl carbamate;4-isocyanatocyclohexene (CID 18522635) is cyclohex-3-en-1-ylmethyl carbamate;4-isocyanatocyclohexene.
What is the SMILES notation for cyclohex-3-en-1-ylmethyl carbamate;4-isocyanatocyclohexene?
The canonical SMILES for cyclohex-3-en-1-ylmethyl carbamate;4-isocyanatocyclohexene is NC(=O)OCC1CC=CCC1.O=C=NC1CC=CCC1.
What is the InChIKey of cyclohex-3-en-1-ylmethyl carbamate;4-isocyanatocyclohexene?
The InChIKey is YEPYAQLTONJSBN-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H13NO2.C7H9NO/c9-8(10)11-6-7-4-2-1-3-5-7;9-6-8-7-4-2-1-3-5-7/h1-2,7H,3-6H2,(H2,9,10);1-2,7H,3-5H2.
What are the key properties of cyclohex-3-en-1-ylmethyl carbamate;4-isocyanatocyclohexene?
cyclohex-3-en-1-ylmethyl carbamate;4-isocyanatocyclohexene has a molecular weight of 278.35 g/mol, XLogP of 2.87, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for cyclohex-3-en-1-ylmethyl carbamate;4-isocyanatocyclohexene is sourced from PubChem (CID 18522635), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).