4-(2-isocyanatoethoxy)phenol

C9H9NO3 — CID 84767771

IUPAC4-(2-isocyanatoethoxy)phenol
SMILESO=C=NCCOc1ccc(O)cc1
InChIInChI=1S/C9H9NO3/c11-7-10-5-6-13-9-3-1-8(12)2-4-9/h1-4,12H,5-6H2
InChIKeyJXVOMMHLSSOEAK-UHFFFAOYSA-N
MW179.18 g/mol
LogP1.11
Rot. Bonds4

About 4-(2-isocyanatoethoxy)phenol

4-(2-isocyanatoethoxy)phenol (PubChem CID 84767771) has the molecular formula C9H9NO3 and a molecular weight of 179.18 g/mol. Its IUPAC name is 4-(2-isocyanatoethoxy)phenol.

Molecular Properties

Compound Name4-(2-isocyanatoethoxy)phenol
PubChem CID84767771
Molecular FormulaC9H9NO3
Molecular Weight179.18 g/mol
Exact Mass179.06
IUPAC Name4-(2-isocyanatoethoxy)phenol
SMILESO=C=NCCOc1ccc(O)cc1
InChIInChI=1S/C9H9NO3/c11-7-10-5-6-13-9-3-1-8(12)2-4-9/h1-4,12H,5-6H2
InChIKeyJXVOMMHLSSOEAK-UHFFFAOYSA-N
XLogP1.11
TPSA58.89 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500179.18
LogP ≤ 51.11
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'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-(2-isocyanatoethoxy)phenol?
The IUPAC name of 4-(2-isocyanatoethoxy)phenol (CID 84767771) is 4-(2-isocyanatoethoxy)phenol.
What is the SMILES notation for 4-(2-isocyanatoethoxy)phenol?
The canonical SMILES for 4-(2-isocyanatoethoxy)phenol is O=C=NCCOc1ccc(O)cc1.
What is the InChIKey of 4-(2-isocyanatoethoxy)phenol?
The InChIKey is JXVOMMHLSSOEAK-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H9NO3/c11-7-10-5-6-13-9-3-1-8(12)2-4-9/h1-4,12H,5-6H2.
What are the key properties of 4-(2-isocyanatoethoxy)phenol?
4-(2-isocyanatoethoxy)phenol has a molecular weight of 179.18 g/mol, XLogP of 1.11, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(2-isocyanatoethoxy)phenol is sourced from PubChem (CID 84767771), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).