2-isocyanato-2-phenylethanol

C9H9NO2 — CID 22234795

IUPAC2-isocyanato-2-phenylethanol
SMILESO=C=NC(CO)c1ccccc1
InChIInChI=1S/C9H9NO2/c11-6-9(10-7-12)8-4-2-1-3-5-8/h1-5,9,11H,6H2
InChIKeyVZIYIJZSHCWHIA-UHFFFAOYSA-N
MW163.18 g/mol
LogP1.06
Rot. Bonds3

About 2-isocyanato-2-phenylethanol

2-isocyanato-2-phenylethanol (PubChem CID 22234795) has the molecular formula C9H9NO2 and a molecular weight of 163.18 g/mol. Its IUPAC name is 2-isocyanato-2-phenylethanol.

Molecular Properties

Compound Name2-isocyanato-2-phenylethanol
PubChem CID22234795
Molecular FormulaC9H9NO2
Molecular Weight163.18 g/mol
Exact Mass163.06
IUPAC Name2-isocyanato-2-phenylethanol
SMILESO=C=NC(CO)c1ccccc1
InChIInChI=1S/C9H9NO2/c11-6-9(10-7-12)8-4-2-1-3-5-8/h1-5,9,11H,6H2
InChIKeyVZIYIJZSHCWHIA-UHFFFAOYSA-N
XLogP1.06
TPSA49.66 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500163.18
LogP ≤ 51.06
H-Bond Donors ≤ 51
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-isocyanato-2-phenylethanol?
The IUPAC name of 2-isocyanato-2-phenylethanol (CID 22234795) is 2-isocyanato-2-phenylethanol.
What is the SMILES notation for 2-isocyanato-2-phenylethanol?
The canonical SMILES for 2-isocyanato-2-phenylethanol is O=C=NC(CO)c1ccccc1.
What is the InChIKey of 2-isocyanato-2-phenylethanol?
The InChIKey is VZIYIJZSHCWHIA-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H9NO2/c11-6-9(10-7-12)8-4-2-1-3-5-8/h1-5,9,11H,6H2.
What are the key properties of 2-isocyanato-2-phenylethanol?
2-isocyanato-2-phenylethanol has a molecular weight of 163.18 g/mol, XLogP of 1.06, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-isocyanato-2-phenylethanol is sourced from PubChem (CID 22234795), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).