1-ethenyl-6-isocyanatocyclohepta-1,3,5-triene

C10H9NO — CID 71374689

IUPAC1-ethenyl-6-isocyanatocyclohepta-1,3,5-triene
SMILESC=CC1=CC=CC=C(N=C=O)C1
InChIInChI=1S/C10H9NO/c1-2-9-5-3-4-6-10(7-9)11-8-12/h2-6H,1,7H2
InChIKeyAVUURHORKNPAPW-UHFFFAOYSA-N
MW159.19 g/mol
LogP2.28
Rot. Bonds2

About 1-ethenyl-6-isocyanatocyclohepta-1,3,5-triene

1-ethenyl-6-isocyanatocyclohepta-1,3,5-triene (PubChem CID 71374689) has the molecular formula C10H9NO and a molecular weight of 159.19 g/mol. Its IUPAC name is 1-ethenyl-6-isocyanatocyclohepta-1,3,5-triene.

Molecular Properties

Compound Name1-ethenyl-6-isocyanatocyclohepta-1,3,5-triene
PubChem CID71374689
Molecular FormulaC10H9NO
Molecular Weight159.19 g/mol
Exact Mass159.07
IUPAC Name1-ethenyl-6-isocyanatocyclohepta-1,3,5-triene
SMILESC=CC1=CC=CC=C(N=C=O)C1
InChIInChI=1S/C10H9NO/c1-2-9-5-3-4-6-10(7-9)11-8-12/h2-6H,1,7H2
InChIKeyAVUURHORKNPAPW-UHFFFAOYSA-N
XLogP2.28
TPSA29.43 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500159.19
LogP ≤ 52.28
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'}

Analyze 1-ethenyl-6-isocyanatocyclohepta-1,3,5-triene 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 1-ethenyl-6-isocyanatocyclohepta-1,3,5-triene?
The IUPAC name of 1-ethenyl-6-isocyanatocyclohepta-1,3,5-triene (CID 71374689) is 1-ethenyl-6-isocyanatocyclohepta-1,3,5-triene.
What is the SMILES notation for 1-ethenyl-6-isocyanatocyclohepta-1,3,5-triene?
The canonical SMILES for 1-ethenyl-6-isocyanatocyclohepta-1,3,5-triene is C=CC1=CC=CC=C(N=C=O)C1.
What is the InChIKey of 1-ethenyl-6-isocyanatocyclohepta-1,3,5-triene?
The InChIKey is AVUURHORKNPAPW-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H9NO/c1-2-9-5-3-4-6-10(7-9)11-8-12/h2-6H,1,7H2.
What are the key properties of 1-ethenyl-6-isocyanatocyclohepta-1,3,5-triene?
1-ethenyl-6-isocyanatocyclohepta-1,3,5-triene has a molecular weight of 159.19 g/mol, XLogP of 2.28, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-ethenyl-6-isocyanatocyclohepta-1,3,5-triene is sourced from PubChem (CID 71374689), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).