2-(hydroxymethyl)-4-isocyanatophenol

C8H7NO3 — CID 163547093

IUPAC2-(hydroxymethyl)-4-isocyanatophenol
SMILESO=C=Nc1ccc(O)c(CO)c1
InChIInChI=1S/C8H7NO3/c10-4-6-3-7(9-5-11)1-2-8(6)12/h1-3,10,12H,4H2
InChIKeyFFYGJINIKQYAAM-UHFFFAOYSA-N
MW165.15 g/mol
LogP0.85
Rot. Bonds2

About 2-(hydroxymethyl)-4-isocyanatophenol

2-(hydroxymethyl)-4-isocyanatophenol (PubChem CID 163547093) has the molecular formula C8H7NO3 and a molecular weight of 165.15 g/mol. Its IUPAC name is 2-(hydroxymethyl)-4-isocyanatophenol.

Molecular Properties

Compound Name2-(hydroxymethyl)-4-isocyanatophenol
PubChem CID163547093
Molecular FormulaC8H7NO3
Molecular Weight165.15 g/mol
Exact Mass165.04
IUPAC Name2-(hydroxymethyl)-4-isocyanatophenol
SMILESO=C=Nc1ccc(O)c(CO)c1
InChIInChI=1S/C8H7NO3/c10-4-6-3-7(9-5-11)1-2-8(6)12/h1-3,10,12H,4H2
InChIKeyFFYGJINIKQYAAM-UHFFFAOYSA-N
XLogP0.85
TPSA69.89 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500165.15
LogP ≤ 50.85
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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-(hydroxymethyl)-4-isocyanatophenol?
The IUPAC name of 2-(hydroxymethyl)-4-isocyanatophenol (CID 163547093) is 2-(hydroxymethyl)-4-isocyanatophenol.
What is the SMILES notation for 2-(hydroxymethyl)-4-isocyanatophenol?
The canonical SMILES for 2-(hydroxymethyl)-4-isocyanatophenol is O=C=Nc1ccc(O)c(CO)c1.
What is the InChIKey of 2-(hydroxymethyl)-4-isocyanatophenol?
The InChIKey is FFYGJINIKQYAAM-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H7NO3/c10-4-6-3-7(9-5-11)1-2-8(6)12/h1-3,10,12H,4H2.
What are the key properties of 2-(hydroxymethyl)-4-isocyanatophenol?
2-(hydroxymethyl)-4-isocyanatophenol has a molecular weight of 165.15 g/mol, XLogP of 0.85, 2 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(hydroxymethyl)-4-isocyanatophenol is sourced from PubChem (CID 163547093), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).