1-ethyl-5-isocyanatocyclohepta-1,3,5-triene

C10H11NO — CID 90696136

IUPAC1-ethyl-5-isocyanatocyclohepta-1,3,5-triene
SMILESCCC1=CC=CC(N=C=O)=CC1
InChIInChI=1S/C10H11NO/c1-2-9-4-3-5-10(7-6-9)11-8-12/h3-5,7H,2,6H2,1H3
InChIKeyRGASAGRABFOYIC-UHFFFAOYSA-N
MW161.20 g/mol
LogP2.50
Rot. Bonds2

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

1-ethyl-5-isocyanatocyclohepta-1,3,5-triene (PubChem CID 90696136) has the molecular formula C10H11NO and a molecular weight of 161.20 g/mol. Its IUPAC name is 1-ethyl-5-isocyanatocyclohepta-1,3,5-triene.

Molecular Properties

Compound Name1-ethyl-5-isocyanatocyclohepta-1,3,5-triene
PubChem CID90696136
Molecular FormulaC10H11NO
Molecular Weight161.20 g/mol
Exact Mass161.08
IUPAC Name1-ethyl-5-isocyanatocyclohepta-1,3,5-triene
SMILESCCC1=CC=CC(N=C=O)=CC1
InChIInChI=1S/C10H11NO/c1-2-9-4-3-5-10(7-6-9)11-8-12/h3-5,7H,2,6H2,1H3
InChIKeyRGASAGRABFOYIC-UHFFFAOYSA-N
XLogP2.50
TPSA29.43 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500161.20
LogP ≤ 52.50
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 1-ethyl-5-isocyanatocyclohepta-1,3,5-triene?
The IUPAC name of 1-ethyl-5-isocyanatocyclohepta-1,3,5-triene (CID 90696136) is 1-ethyl-5-isocyanatocyclohepta-1,3,5-triene.
What is the SMILES notation for 1-ethyl-5-isocyanatocyclohepta-1,3,5-triene?
The canonical SMILES for 1-ethyl-5-isocyanatocyclohepta-1,3,5-triene is CCC1=CC=CC(N=C=O)=CC1.
What is the InChIKey of 1-ethyl-5-isocyanatocyclohepta-1,3,5-triene?
The InChIKey is RGASAGRABFOYIC-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H11NO/c1-2-9-4-3-5-10(7-6-9)11-8-12/h3-5,7H,2,6H2,1H3.
What are the key properties of 1-ethyl-5-isocyanatocyclohepta-1,3,5-triene?
1-ethyl-5-isocyanatocyclohepta-1,3,5-triene has a molecular weight of 161.20 g/mol, XLogP of 2.50, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-ethyl-5-isocyanatocyclohepta-1,3,5-triene is sourced from PubChem (CID 90696136), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).