2-(oxan-2-yl)acetyl isocyanate

C8H11NO3 — CID 103512972

IUPAC2-(oxan-2-yl)acetyl isocyanate
SMILESO=C=NC(=O)CC1CCCCO1
InChIInChI=1S/C8H11NO3/c10-6-9-8(11)5-7-3-1-2-4-12-7/h7H,1-5H2
InChIKeyICSAJMIKSJGXIX-UHFFFAOYSA-N
MW169.18 g/mol
LogP0.81
Rot. Bonds2

About 2-(oxan-2-yl)acetyl isocyanate

2-(oxan-2-yl)acetyl isocyanate (PubChem CID 103512972) has the molecular formula C8H11NO3 and a molecular weight of 169.18 g/mol. Its IUPAC name is 2-(oxan-2-yl)acetyl isocyanate.

Molecular Properties

Compound Name2-(oxan-2-yl)acetyl isocyanate
PubChem CID103512972
Molecular FormulaC8H11NO3
Molecular Weight169.18 g/mol
Exact Mass169.07
IUPAC Name2-(oxan-2-yl)acetyl isocyanate
SMILESO=C=NC(=O)CC1CCCCO1
InChIInChI=1S/C8H11NO3/c10-6-9-8(11)5-7-3-1-2-4-12-7/h7H,1-5H2
InChIKeyICSAJMIKSJGXIX-UHFFFAOYSA-N
XLogP0.81
TPSA55.73 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500169.18
LogP ≤ 50.81
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 2-(oxan-2-yl)acetyl isocyanate?
The IUPAC name of 2-(oxan-2-yl)acetyl isocyanate (CID 103512972) is 2-(oxan-2-yl)acetyl isocyanate.
What is the SMILES notation for 2-(oxan-2-yl)acetyl isocyanate?
The canonical SMILES for 2-(oxan-2-yl)acetyl isocyanate is O=C=NC(=O)CC1CCCCO1.
What is the InChIKey of 2-(oxan-2-yl)acetyl isocyanate?
The InChIKey is ICSAJMIKSJGXIX-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H11NO3/c10-6-9-8(11)5-7-3-1-2-4-12-7/h7H,1-5H2.
What are the key properties of 2-(oxan-2-yl)acetyl isocyanate?
2-(oxan-2-yl)acetyl isocyanate has a molecular weight of 169.18 g/mol, XLogP of 0.81, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(oxan-2-yl)acetyl isocyanate is sourced from PubChem (CID 103512972), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).