3-[2-(isocyanatomethyl)phenyl]oxolane

C12H13NO2 — CID 117291483

IUPAC3-[2-(isocyanatomethyl)phenyl]oxolane
SMILESO=C=NCc1ccccc1C1CCOC1
InChIInChI=1S/C12H13NO2/c14-9-13-7-10-3-1-2-4-12(10)11-5-6-15-8-11/h1-4,11H,5-8H2
InChIKeyBQSZUWWVXVHGQE-UHFFFAOYSA-N
MW203.24 g/mol
LogP2.03
Rot. Bonds3

About 3-[2-(isocyanatomethyl)phenyl]oxolane

3-[2-(isocyanatomethyl)phenyl]oxolane (PubChem CID 117291483) has the molecular formula C12H13NO2 and a molecular weight of 203.24 g/mol. Its IUPAC name is 3-[2-(isocyanatomethyl)phenyl]oxolane.

Molecular Properties

Compound Name3-[2-(isocyanatomethyl)phenyl]oxolane
PubChem CID117291483
Molecular FormulaC12H13NO2
Molecular Weight203.24 g/mol
Exact Mass203.09
IUPAC Name3-[2-(isocyanatomethyl)phenyl]oxolane
SMILESO=C=NCc1ccccc1C1CCOC1
InChIInChI=1S/C12H13NO2/c14-9-13-7-10-3-1-2-4-12(10)11-5-6-15-8-11/h1-4,11H,5-8H2
InChIKeyBQSZUWWVXVHGQE-UHFFFAOYSA-N
XLogP2.03
TPSA38.66 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500203.24
LogP ≤ 52.03
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'}

Analyze 3-[2-(isocyanatomethyl)phenyl]oxolane with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 3-[2-(isocyanatomethyl)phenyl]oxolane?
The IUPAC name of 3-[2-(isocyanatomethyl)phenyl]oxolane (CID 117291483) is 3-[2-(isocyanatomethyl)phenyl]oxolane.
What is the SMILES notation for 3-[2-(isocyanatomethyl)phenyl]oxolane?
The canonical SMILES for 3-[2-(isocyanatomethyl)phenyl]oxolane is O=C=NCc1ccccc1C1CCOC1.
What is the InChIKey of 3-[2-(isocyanatomethyl)phenyl]oxolane?
The InChIKey is BQSZUWWVXVHGQE-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13NO2/c14-9-13-7-10-3-1-2-4-12(10)11-5-6-15-8-11/h1-4,11H,5-8H2.
What are the key properties of 3-[2-(isocyanatomethyl)phenyl]oxolane?
3-[2-(isocyanatomethyl)phenyl]oxolane has a molecular weight of 203.24 g/mol, XLogP of 2.03, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-(isocyanatomethyl)phenyl]oxolane is sourced from PubChem (CID 117291483), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).