4-[2-(1-isocyanatocyclopropyl)phenyl]oxane

C15H17NO2 — CID 117360119

IUPAC4-[2-(1-isocyanatocyclopropyl)phenyl]oxane
SMILESO=C=NC1(c2ccccc2C2CCOCC2)CC1
InChIInChI=1S/C15H17NO2/c17-11-16-15(7-8-15)14-4-2-1-3-13(14)12-5-9-18-10-6-12/h1-4,12H,5-10H2
InChIKeyVSTAIJQCPXSDEI-UHFFFAOYSA-N
MW243.31 g/mol
LogP2.91
Rot. Bonds3

About 4-[2-(1-isocyanatocyclopropyl)phenyl]oxane

4-[2-(1-isocyanatocyclopropyl)phenyl]oxane (PubChem CID 117360119) has the molecular formula C15H17NO2 and a molecular weight of 243.31 g/mol. Its IUPAC name is 4-[2-(1-isocyanatocyclopropyl)phenyl]oxane.

Molecular Properties

Compound Name4-[2-(1-isocyanatocyclopropyl)phenyl]oxane
PubChem CID117360119
Molecular FormulaC15H17NO2
Molecular Weight243.31 g/mol
Exact Mass243.13
IUPAC Name4-[2-(1-isocyanatocyclopropyl)phenyl]oxane
SMILESO=C=NC1(c2ccccc2C2CCOCC2)CC1
InChIInChI=1S/C15H17NO2/c17-11-16-15(7-8-15)14-4-2-1-3-13(14)12-5-9-18-10-6-12/h1-4,12H,5-10H2
InChIKeyVSTAIJQCPXSDEI-UHFFFAOYSA-N
XLogP2.91
TPSA38.66 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500243.31
LogP ≤ 52.91
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 4-[2-(1-isocyanatocyclopropyl)phenyl]oxane?
The IUPAC name of 4-[2-(1-isocyanatocyclopropyl)phenyl]oxane (CID 117360119) is 4-[2-(1-isocyanatocyclopropyl)phenyl]oxane.
What is the SMILES notation for 4-[2-(1-isocyanatocyclopropyl)phenyl]oxane?
The canonical SMILES for 4-[2-(1-isocyanatocyclopropyl)phenyl]oxane is O=C=NC1(c2ccccc2C2CCOCC2)CC1.
What is the InChIKey of 4-[2-(1-isocyanatocyclopropyl)phenyl]oxane?
The InChIKey is VSTAIJQCPXSDEI-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H17NO2/c17-11-16-15(7-8-15)14-4-2-1-3-13(14)12-5-9-18-10-6-12/h1-4,12H,5-10H2.
What are the key properties of 4-[2-(1-isocyanatocyclopropyl)phenyl]oxane?
4-[2-(1-isocyanatocyclopropyl)phenyl]oxane has a molecular weight of 243.31 g/mol, XLogP of 2.91, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-(1-isocyanatocyclopropyl)phenyl]oxane is sourced from PubChem (CID 117360119), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).