cyclohexene-1-carbonyl isocyanate

C8H9NO2 — CID 150249560

IUPACcyclohexene-1-carbonyl isocyanate
SMILESO=C=NC(=O)C1=CCCCC1
InChIInChI=1S/C8H9NO2/c10-6-9-8(11)7-4-2-1-3-5-7/h4H,1-3,5H2
InChIKeyFZGASOKVUIPJEJ-UHFFFAOYSA-N
MW151.16 g/mol
LogP1.35
Rot. Bonds1

About cyclohexene-1-carbonyl isocyanate

cyclohexene-1-carbonyl isocyanate (PubChem CID 150249560) has the molecular formula C8H9NO2 and a molecular weight of 151.16 g/mol. Its IUPAC name is cyclohexene-1-carbonyl isocyanate.

Molecular Properties

Compound Namecyclohexene-1-carbonyl isocyanate
PubChem CID150249560
Molecular FormulaC8H9NO2
Molecular Weight151.16 g/mol
Exact Mass151.06
IUPAC Namecyclohexene-1-carbonyl isocyanate
SMILESO=C=NC(=O)C1=CCCCC1
InChIInChI=1S/C8H9NO2/c10-6-9-8(11)7-4-2-1-3-5-7/h4H,1-3,5H2
InChIKeyFZGASOKVUIPJEJ-UHFFFAOYSA-N
XLogP1.35
TPSA46.50 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500151.16
LogP ≤ 51.35
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 cyclohexene-1-carbonyl isocyanate?
The IUPAC name of cyclohexene-1-carbonyl isocyanate (CID 150249560) is cyclohexene-1-carbonyl isocyanate.
What is the SMILES notation for cyclohexene-1-carbonyl isocyanate?
The canonical SMILES for cyclohexene-1-carbonyl isocyanate is O=C=NC(=O)C1=CCCCC1.
What is the InChIKey of cyclohexene-1-carbonyl isocyanate?
The InChIKey is FZGASOKVUIPJEJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H9NO2/c10-6-9-8(11)7-4-2-1-3-5-7/h4H,1-3,5H2.
What are the key properties of cyclohexene-1-carbonyl isocyanate?
cyclohexene-1-carbonyl isocyanate has a molecular weight of 151.16 g/mol, XLogP of 1.35, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for cyclohexene-1-carbonyl isocyanate is sourced from PubChem (CID 150249560), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).