3-(2-isocyanatophenoxy)oxolane

C11H11NO3 — CID 71777823

IUPAC3-(2-isocyanatophenoxy)oxolane
SMILESO=C=Nc1ccccc1OC1CCOC1
InChIInChI=1S/C11H11NO3/c13-8-12-10-3-1-2-4-11(10)15-9-5-6-14-7-9/h1-4,9H,5-7H2
InChIKeyAGWOSLGZVMXNEH-UHFFFAOYSA-N
MW205.21 g/mol
LogP1.82
Rot. Bonds3

About 3-(2-isocyanatophenoxy)oxolane

3-(2-isocyanatophenoxy)oxolane (PubChem CID 71777823) has the molecular formula C11H11NO3 and a molecular weight of 205.21 g/mol. Its IUPAC name is 3-(2-isocyanatophenoxy)oxolane.

Molecular Properties

Compound Name3-(2-isocyanatophenoxy)oxolane
PubChem CID71777823
Molecular FormulaC11H11NO3
Molecular Weight205.21 g/mol
Exact Mass205.07
IUPAC Name3-(2-isocyanatophenoxy)oxolane
SMILESO=C=Nc1ccccc1OC1CCOC1
InChIInChI=1S/C11H11NO3/c13-8-12-10-3-1-2-4-11(10)15-9-5-6-14-7-9/h1-4,9H,5-7H2
InChIKeyAGWOSLGZVMXNEH-UHFFFAOYSA-N
XLogP1.82
TPSA47.89 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500205.21
LogP ≤ 51.82
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'isocyanate', 'substructure': 'N/A'}

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Related Compounds

(3S)-3-(2-methoxyphenoxy)oxolane
CID 141103497
2-(oxolan-3-yloxy)benzamide
CID 68643948
ethane;2-[(3R)-oxolan-3-yl]oxybenzonitrile
CID 144718283
2-[2-(oxolan-3-yloxy)phenyl]acetic acid
CID 80741380
4-(3-fluoro-2-isocyanatophenoxy)oxane
CID 169353966
3-(3-fluoro-5-isocyanatophenoxy)oxolane
CID 86101507
1-[2-(oxolan-3-yloxy)phenyl]cyclopropan-1-ol
CID 117314326
2-nitro-6-(oxolan-3-yloxy)benzonitrile
CID 66747016
1-[2-(oxolan-3-yloxy)phenyl]ethanol
CID 63558983
2-methyl-3-(oxolan-3-yloxy)phenol
CID 63556982
4-[2-[(3R)-oxolan-3-yl]oxyphenyl]piperidine
CID 156722278
3-[2-(1-isocyanatocyclopropyl)-6-methoxyphenoxy]oxolane
CID 117440099

Frequently Asked Questions

What is the IUPAC name of 3-(2-isocyanatophenoxy)oxolane?
The IUPAC name of 3-(2-isocyanatophenoxy)oxolane (CID 71777823) is 3-(2-isocyanatophenoxy)oxolane.
What is the SMILES notation for 3-(2-isocyanatophenoxy)oxolane?
The canonical SMILES for 3-(2-isocyanatophenoxy)oxolane is O=C=Nc1ccccc1OC1CCOC1.
What is the InChIKey of 3-(2-isocyanatophenoxy)oxolane?
The InChIKey is AGWOSLGZVMXNEH-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H11NO3/c13-8-12-10-3-1-2-4-11(10)15-9-5-6-14-7-9/h1-4,9H,5-7H2.
What are the key properties of 3-(2-isocyanatophenoxy)oxolane?
3-(2-isocyanatophenoxy)oxolane has a molecular weight of 205.21 g/mol, XLogP of 1.82, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2-isocyanatophenoxy)oxolane is sourced from PubChem (CID 71777823), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).