2-(2-isocyanophenyl)-2-(oxan-4-yloxy)ethanol

C14H17NO3 — CID 123931315

IUPAC2-(2-isocyanophenyl)-2-(oxan-4-yloxy)ethanol
SMILES[C-]#[N+]c1ccccc1C(CO)OC1CCOCC1
InChIInChI=1S/C14H17NO3/c1-15-13-5-3-2-4-12(13)14(10-16)18-11-6-8-17-9-7-11/h2-5,11,14,16H,6-10H2
InChIKeyVDLGWCOWWADDJQ-UHFFFAOYSA-N
MW247.29 g/mol
LogP2.47
Rot. Bonds4

About 2-(2-isocyanophenyl)-2-(oxan-4-yloxy)ethanol

2-(2-isocyanophenyl)-2-(oxan-4-yloxy)ethanol (PubChem CID 123931315) has the molecular formula C14H17NO3 and a molecular weight of 247.29 g/mol. Its IUPAC name is 2-(2-isocyanophenyl)-2-(oxan-4-yloxy)ethanol.

Molecular Properties

Compound Name2-(2-isocyanophenyl)-2-(oxan-4-yloxy)ethanol
PubChem CID123931315
Molecular FormulaC14H17NO3
Molecular Weight247.29 g/mol
Exact Mass247.12
IUPAC Name2-(2-isocyanophenyl)-2-(oxan-4-yloxy)ethanol
SMILES[C-]#[N+]c1ccccc1C(CO)OC1CCOCC1
InChIInChI=1S/C14H17NO3/c1-15-13-5-3-2-4-12(13)14(10-16)18-11-6-8-17-9-7-11/h2-5,11,14,16H,6-10H2
InChIKeyVDLGWCOWWADDJQ-UHFFFAOYSA-N
XLogP2.47
TPSA43.05 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500247.29
LogP ≤ 52.47
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-(2-isocyanophenyl)-2-(oxan-4-yloxy)ethanol?
The IUPAC name of 2-(2-isocyanophenyl)-2-(oxan-4-yloxy)ethanol (CID 123931315) is 2-(2-isocyanophenyl)-2-(oxan-4-yloxy)ethanol.
What is the SMILES notation for 2-(2-isocyanophenyl)-2-(oxan-4-yloxy)ethanol?
The canonical SMILES for 2-(2-isocyanophenyl)-2-(oxan-4-yloxy)ethanol is [C-]#[N+]c1ccccc1C(CO)OC1CCOCC1.
What is the InChIKey of 2-(2-isocyanophenyl)-2-(oxan-4-yloxy)ethanol?
The InChIKey is VDLGWCOWWADDJQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H17NO3/c1-15-13-5-3-2-4-12(13)14(10-16)18-11-6-8-17-9-7-11/h2-5,11,14,16H,6-10H2.
What are the key properties of 2-(2-isocyanophenyl)-2-(oxan-4-yloxy)ethanol?
2-(2-isocyanophenyl)-2-(oxan-4-yloxy)ethanol has a molecular weight of 247.29 g/mol, XLogP of 2.47, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-isocyanophenyl)-2-(oxan-4-yloxy)ethanol is sourced from PubChem (CID 123931315), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).