4-(1-isocyanatoethyl)phenol

C9H9NO2 — CID 84764579

IUPAC4-(1-isocyanatoethyl)phenol
SMILESCC(N=C=O)c1ccc(O)cc1
InChIInChI=1S/C9H9NO2/c1-7(10-6-11)8-2-4-9(12)5-3-8/h2-5,7,12H,1H3
InChIKeyKFCYTNNRTKLFEA-UHFFFAOYSA-N
MW163.18 g/mol
LogP1.79
Rot. Bonds2

About 4-(1-isocyanatoethyl)phenol

4-(1-isocyanatoethyl)phenol (PubChem CID 84764579) has the molecular formula C9H9NO2 and a molecular weight of 163.18 g/mol. Its IUPAC name is 4-(1-isocyanatoethyl)phenol.

Molecular Properties

Compound Name4-(1-isocyanatoethyl)phenol
PubChem CID84764579
Molecular FormulaC9H9NO2
Molecular Weight163.18 g/mol
Exact Mass163.06
IUPAC Name4-(1-isocyanatoethyl)phenol
SMILESCC(N=C=O)c1ccc(O)cc1
InChIInChI=1S/C9H9NO2/c1-7(10-6-11)8-2-4-9(12)5-3-8/h2-5,7,12H,1H3
InChIKeyKFCYTNNRTKLFEA-UHFFFAOYSA-N
XLogP1.79
TPSA49.66 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500163.18
LogP ≤ 51.79
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 4-(1-isocyanatoethyl)phenol?
The IUPAC name of 4-(1-isocyanatoethyl)phenol (CID 84764579) is 4-(1-isocyanatoethyl)phenol.
What is the SMILES notation for 4-(1-isocyanatoethyl)phenol?
The canonical SMILES for 4-(1-isocyanatoethyl)phenol is CC(N=C=O)c1ccc(O)cc1.
What is the InChIKey of 4-(1-isocyanatoethyl)phenol?
The InChIKey is KFCYTNNRTKLFEA-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H9NO2/c1-7(10-6-11)8-2-4-9(12)5-3-8/h2-5,7,12H,1H3.
What are the key properties of 4-(1-isocyanatoethyl)phenol?
4-(1-isocyanatoethyl)phenol has a molecular weight of 163.18 g/mol, XLogP of 1.79, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(1-isocyanatoethyl)phenol is sourced from PubChem (CID 84764579), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).