3-isocyanatocyclohepta-1,3,5-triene

C8H7NO — CID 89166318

IUPAC3-isocyanatocyclohepta-1,3,5-triene
SMILESO=C=NC1=CC=CCC=C1
InChIInChI=1S/C8H7NO/c10-7-9-8-5-3-1-2-4-6-8/h1,3-6H,2H2
InChIKeyZUSAOCPQSVIGAA-UHFFFAOYSA-N
MW133.15 g/mol
LogP1.72
Rot. Bonds1

About 3-isocyanatocyclohepta-1,3,5-triene

3-isocyanatocyclohepta-1,3,5-triene (PubChem CID 89166318) has the molecular formula C8H7NO and a molecular weight of 133.15 g/mol. Its IUPAC name is 3-isocyanatocyclohepta-1,3,5-triene.

Molecular Properties

Compound Name3-isocyanatocyclohepta-1,3,5-triene
PubChem CID89166318
Molecular FormulaC8H7NO
Molecular Weight133.15 g/mol
Exact Mass133.05
IUPAC Name3-isocyanatocyclohepta-1,3,5-triene
SMILESO=C=NC1=CC=CCC=C1
InChIInChI=1S/C8H7NO/c10-7-9-8-5-3-1-2-4-6-8/h1,3-6H,2H2
InChIKeyZUSAOCPQSVIGAA-UHFFFAOYSA-N
XLogP1.72
TPSA29.43 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500133.15
LogP ≤ 51.72
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 3-isocyanatocyclohepta-1,3,5-triene?
The IUPAC name of 3-isocyanatocyclohepta-1,3,5-triene (CID 89166318) is 3-isocyanatocyclohepta-1,3,5-triene.
What is the SMILES notation for 3-isocyanatocyclohepta-1,3,5-triene?
The canonical SMILES for 3-isocyanatocyclohepta-1,3,5-triene is O=C=NC1=CC=CCC=C1.
What is the InChIKey of 3-isocyanatocyclohepta-1,3,5-triene?
The InChIKey is ZUSAOCPQSVIGAA-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H7NO/c10-7-9-8-5-3-1-2-4-6-8/h1,3-6H,2H2.
What are the key properties of 3-isocyanatocyclohepta-1,3,5-triene?
3-isocyanatocyclohepta-1,3,5-triene has a molecular weight of 133.15 g/mol, XLogP of 1.72, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-isocyanatocyclohepta-1,3,5-triene is sourced from PubChem (CID 89166318), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).