2-[2-(diisocyanatomethyl)phenyl]ethanol

C11H10N2O3 — CID 57059983

IUPAC2-[2-(diisocyanatomethyl)phenyl]ethanol
SMILESO=C=NC(N=C=O)c1ccccc1CCO
InChIInChI=1S/C11H10N2O3/c14-6-5-9-3-1-2-4-10(9)11(12-7-15)13-8-16/h1-4,11,14H,5-6H2
InChIKeyWCAWDVFPEVEHLR-UHFFFAOYSA-N
MW218.21 g/mol
LogP0.89
Rot. Bonds5

About 2-[2-(diisocyanatomethyl)phenyl]ethanol

2-[2-(diisocyanatomethyl)phenyl]ethanol (PubChem CID 57059983) has the molecular formula C11H10N2O3 and a molecular weight of 218.21 g/mol. Its IUPAC name is 2-[2-(diisocyanatomethyl)phenyl]ethanol.

Molecular Properties

Compound Name2-[2-(diisocyanatomethyl)phenyl]ethanol
PubChem CID57059983
Molecular FormulaC11H10N2O3
Molecular Weight218.21 g/mol
Exact Mass218.07
IUPAC Name2-[2-(diisocyanatomethyl)phenyl]ethanol
SMILESO=C=NC(N=C=O)c1ccccc1CCO
InChIInChI=1S/C11H10N2O3/c14-6-5-9-3-1-2-4-10(9)11(12-7-15)13-8-16/h1-4,11,14H,5-6H2
InChIKeyWCAWDVFPEVEHLR-UHFFFAOYSA-N
XLogP0.89
TPSA79.09 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500218.21
LogP ≤ 50.89
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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-[2-(diisocyanatomethyl)phenyl]ethanol?
The IUPAC name of 2-[2-(diisocyanatomethyl)phenyl]ethanol (CID 57059983) is 2-[2-(diisocyanatomethyl)phenyl]ethanol.
What is the SMILES notation for 2-[2-(diisocyanatomethyl)phenyl]ethanol?
The canonical SMILES for 2-[2-(diisocyanatomethyl)phenyl]ethanol is O=C=NC(N=C=O)c1ccccc1CCO.
What is the InChIKey of 2-[2-(diisocyanatomethyl)phenyl]ethanol?
The InChIKey is WCAWDVFPEVEHLR-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H10N2O3/c14-6-5-9-3-1-2-4-10(9)11(12-7-15)13-8-16/h1-4,11,14H,5-6H2.
What are the key properties of 2-[2-(diisocyanatomethyl)phenyl]ethanol?
2-[2-(diisocyanatomethyl)phenyl]ethanol has a molecular weight of 218.21 g/mol, XLogP of 0.89, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-(diisocyanatomethyl)phenyl]ethanol is sourced from PubChem (CID 57059983), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).