2-[2-[2-(diisocyanatomethyl)phenyl]ethyl]-2-(hydroxymethyl)propane-1,3-diol

C15H18N2O5 — CID 87242087

IUPAC2-[2-[2-(diisocyanatomethyl)phenyl]ethyl]-2-(hydroxymethyl)propane-1,3-diol
SMILESO=C=NC(N=C=O)c1ccccc1CCC(CO)(CO)CO
InChIInChI=1S/C15H18N2O5/c18-7-15(8-19,9-20)6-5-12-3-1-2-4-13(12)14(16-10-21)17-11-22/h1-4,14,18-20H,5-9H2
InChIKeyZZUPJVBRHNQRFF-UHFFFAOYSA-N
MW306.32 g/mol
LogP0.25
Rot. Bonds9

About 2-[2-[2-(diisocyanatomethyl)phenyl]ethyl]-2-(hydroxymethyl)propane-1,3-diol

2-[2-[2-(diisocyanatomethyl)phenyl]ethyl]-2-(hydroxymethyl)propane-1,3-diol (PubChem CID 87242087) has the molecular formula C15H18N2O5 and a molecular weight of 306.32 g/mol. Its IUPAC name is 2-[2-[2-(diisocyanatomethyl)phenyl]ethyl]-2-(hydroxymethyl)propane-1,3-diol.

Molecular Properties

Compound Name2-[2-[2-(diisocyanatomethyl)phenyl]ethyl]-2-(hydroxymethyl)propane-1,3-diol
PubChem CID87242087
Molecular FormulaC15H18N2O5
Molecular Weight306.32 g/mol
Exact Mass306.12
IUPAC Name2-[2-[2-(diisocyanatomethyl)phenyl]ethyl]-2-(hydroxymethyl)propane-1,3-diol
SMILESO=C=NC(N=C=O)c1ccccc1CCC(CO)(CO)CO
InChIInChI=1S/C15H18N2O5/c18-7-15(8-19,9-20)6-5-12-3-1-2-4-13(12)14(16-10-21)17-11-22/h1-4,14,18-20H,5-9H2
InChIKeyZZUPJVBRHNQRFF-UHFFFAOYSA-N
XLogP0.25
TPSA119.55 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500306.32
LogP ≤ 50.25
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

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-[2-(diisocyanatomethyl)phenyl]ethyl]-2-(hydroxymethyl)propane-1,3-diol?
The IUPAC name of 2-[2-[2-(diisocyanatomethyl)phenyl]ethyl]-2-(hydroxymethyl)propane-1,3-diol (CID 87242087) is 2-[2-[2-(diisocyanatomethyl)phenyl]ethyl]-2-(hydroxymethyl)propane-1,3-diol.
What is the SMILES notation for 2-[2-[2-(diisocyanatomethyl)phenyl]ethyl]-2-(hydroxymethyl)propane-1,3-diol?
The canonical SMILES for 2-[2-[2-(diisocyanatomethyl)phenyl]ethyl]-2-(hydroxymethyl)propane-1,3-diol is O=C=NC(N=C=O)c1ccccc1CCC(CO)(CO)CO.
What is the InChIKey of 2-[2-[2-(diisocyanatomethyl)phenyl]ethyl]-2-(hydroxymethyl)propane-1,3-diol?
The InChIKey is ZZUPJVBRHNQRFF-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H18N2O5/c18-7-15(8-19,9-20)6-5-12-3-1-2-4-13(12)14(16-10-21)17-11-22/h1-4,14,18-20H,5-9H2.
What are the key properties of 2-[2-[2-(diisocyanatomethyl)phenyl]ethyl]-2-(hydroxymethyl)propane-1,3-diol?
2-[2-[2-(diisocyanatomethyl)phenyl]ethyl]-2-(hydroxymethyl)propane-1,3-diol has a molecular weight of 306.32 g/mol, XLogP of 0.25, 9 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-[2-(diisocyanatomethyl)phenyl]ethyl]-2-(hydroxymethyl)propane-1,3-diol is sourced from PubChem (CID 87242087), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).