(3R)-3-isocyanatooxolane

C5H7NO2 — CID 86627733

IUPAC(3R)-3-isocyanatooxolane
SMILESO=C=N[C@@H]1CCOC1
InChIInChI=1S/C5H7NO2/c7-4-6-5-1-2-8-3-5/h5H,1-3H2/t5-/m1/s1
InChIKeyRJXSLLLKTBOEEA-RXMQYKEDSA-N
MW113.12 g/mol
LogP0.11
Rot. Bonds1

About (3R)-3-isocyanatooxolane

(3R)-3-isocyanatooxolane (PubChem CID 86627733) has the molecular formula C5H7NO2 and a molecular weight of 113.12 g/mol. Its IUPAC name is (3R)-3-isocyanatooxolane.

Molecular Properties

Compound Name(3R)-3-isocyanatooxolane
PubChem CID86627733
Molecular FormulaC5H7NO2
Molecular Weight113.12 g/mol
Exact Mass113.05
IUPAC Name(3R)-3-isocyanatooxolane
SMILESO=C=N[C@@H]1CCOC1
InChIInChI=1S/C5H7NO2/c7-4-6-5-1-2-8-3-5/h5H,1-3H2/t5-/m1/s1
InChIKeyRJXSLLLKTBOEEA-RXMQYKEDSA-N
XLogP0.11
TPSA38.66 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms8
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500113.12
LogP ≤ 50.11
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 (3R)-3-isocyanatooxolane?
The IUPAC name of (3R)-3-isocyanatooxolane (CID 86627733) is (3R)-3-isocyanatooxolane.
What is the SMILES notation for (3R)-3-isocyanatooxolane?
The canonical SMILES for (3R)-3-isocyanatooxolane is O=C=N[C@@H]1CCOC1.
What is the InChIKey of (3R)-3-isocyanatooxolane?
The InChIKey is RJXSLLLKTBOEEA-RXMQYKEDSA-N. The full InChI is InChI=1S/C5H7NO2/c7-4-6-5-1-2-8-3-5/h5H,1-3H2/t5-/m1/s1.
What are the key properties of (3R)-3-isocyanatooxolane?
(3R)-3-isocyanatooxolane has a molecular weight of 113.12 g/mol, XLogP of 0.11, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3R)-3-isocyanatooxolane is sourced from PubChem (CID 86627733), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).