isocyanato(phenyl)methanol

C8H7NO2 — CID 21494127

IUPACisocyanato(phenyl)methanol
SMILESO=C=NC(O)c1ccccc1
InChIInChI=1S/C8H7NO2/c10-6-9-8(11)7-4-2-1-3-5-7/h1-5,8,11H
InChIKeySLZODDKCQFFZQY-UHFFFAOYSA-N
MW149.15 g/mol
LogP1.01
Rot. Bonds2

About isocyanato(phenyl)methanol

isocyanato(phenyl)methanol (PubChem CID 21494127) has the molecular formula C8H7NO2 and a molecular weight of 149.15 g/mol. Its IUPAC name is isocyanato(phenyl)methanol.

Molecular Properties

Compound Nameisocyanato(phenyl)methanol
PubChem CID21494127
Molecular FormulaC8H7NO2
Molecular Weight149.15 g/mol
Exact Mass149.05
IUPAC Nameisocyanato(phenyl)methanol
SMILESO=C=NC(O)c1ccccc1
InChIInChI=1S/C8H7NO2/c10-6-9-8(11)7-4-2-1-3-5-7/h1-5,8,11H
InChIKeySLZODDKCQFFZQY-UHFFFAOYSA-N
XLogP1.01
TPSA49.66 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500149.15
LogP ≤ 51.01
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'}

Analyze isocyanato(phenyl)methanol 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 isocyanato(phenyl)methanol?
The IUPAC name of isocyanato(phenyl)methanol (CID 21494127) is isocyanato(phenyl)methanol.
What is the SMILES notation for isocyanato(phenyl)methanol?
The canonical SMILES for isocyanato(phenyl)methanol is O=C=NC(O)c1ccccc1.
What is the InChIKey of isocyanato(phenyl)methanol?
The InChIKey is SLZODDKCQFFZQY-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H7NO2/c10-6-9-8(11)7-4-2-1-3-5-7/h1-5,8,11H.
What are the key properties of isocyanato(phenyl)methanol?
isocyanato(phenyl)methanol has a molecular weight of 149.15 g/mol, XLogP of 1.01, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for isocyanato(phenyl)methanol is sourced from PubChem (CID 21494127), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).