5-ethoxy-2-isocyanatocyclohexa-1,3-diene

C9H11NO2 — CID 89290907

IUPAC5-ethoxy-2-isocyanatocyclohexa-1,3-diene
SMILESCCOC1C=CC(N=C=O)=CC1
InChIInChI=1S/C9H11NO2/c1-2-12-9-5-3-8(4-6-9)10-7-11/h3-5,9H,2,6H2,1H3
InChIKeyBHBOJMSDQBNBDR-UHFFFAOYSA-N
MW165.19 g/mol
LogP1.57
Rot. Bonds3

About 5-ethoxy-2-isocyanatocyclohexa-1,3-diene

5-ethoxy-2-isocyanatocyclohexa-1,3-diene (PubChem CID 89290907) has the molecular formula C9H11NO2 and a molecular weight of 165.19 g/mol. Its IUPAC name is 5-ethoxy-2-isocyanatocyclohexa-1,3-diene.

Molecular Properties

Compound Name5-ethoxy-2-isocyanatocyclohexa-1,3-diene
PubChem CID89290907
Molecular FormulaC9H11NO2
Molecular Weight165.19 g/mol
Exact Mass165.08
IUPAC Name5-ethoxy-2-isocyanatocyclohexa-1,3-diene
SMILESCCOC1C=CC(N=C=O)=CC1
InChIInChI=1S/C9H11NO2/c1-2-12-9-5-3-8(4-6-9)10-7-11/h3-5,9H,2,6H2,1H3
InChIKeyBHBOJMSDQBNBDR-UHFFFAOYSA-N
XLogP1.57
TPSA38.66 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500165.19
LogP ≤ 51.57
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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 5-ethoxy-2-isocyanatocyclohexa-1,3-diene?
The IUPAC name of 5-ethoxy-2-isocyanatocyclohexa-1,3-diene (CID 89290907) is 5-ethoxy-2-isocyanatocyclohexa-1,3-diene.
What is the SMILES notation for 5-ethoxy-2-isocyanatocyclohexa-1,3-diene?
The canonical SMILES for 5-ethoxy-2-isocyanatocyclohexa-1,3-diene is CCOC1C=CC(N=C=O)=CC1.
What is the InChIKey of 5-ethoxy-2-isocyanatocyclohexa-1,3-diene?
The InChIKey is BHBOJMSDQBNBDR-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H11NO2/c1-2-12-9-5-3-8(4-6-9)10-7-11/h3-5,9H,2,6H2,1H3.
What are the key properties of 5-ethoxy-2-isocyanatocyclohexa-1,3-diene?
5-ethoxy-2-isocyanatocyclohexa-1,3-diene has a molecular weight of 165.19 g/mol, XLogP of 1.57, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-ethoxy-2-isocyanatocyclohexa-1,3-diene is sourced from PubChem (CID 89290907), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).