2-[2-[2,6-bis(isocyanatomethyl)phenyl]ethyl]-2-(hydroxymethyl)propane-1,3-diol

C16H20N2O5 — CID 88651574

IUPAC2-[2-[2,6-bis(isocyanatomethyl)phenyl]ethyl]-2-(hydroxymethyl)propane-1,3-diol
SMILESO=C=NCc1cccc(CN=C=O)c1CCC(CO)(CO)CO
InChIInChI=1S/C16H20N2O5/c19-8-16(9-20,10-21)5-4-15-13(6-17-11-22)2-1-3-14(15)7-18-12-23/h1-3,19-21H,4-10H2
InChIKeyHJOMXRXBERXTMS-UHFFFAOYSA-N
MW320.35 g/mol
LogP0.25
Rot. Bonds10

About 2-[2-[2,6-bis(isocyanatomethyl)phenyl]ethyl]-2-(hydroxymethyl)propane-1,3-diol

2-[2-[2,6-bis(isocyanatomethyl)phenyl]ethyl]-2-(hydroxymethyl)propane-1,3-diol (PubChem CID 88651574) has the molecular formula C16H20N2O5 and a molecular weight of 320.35 g/mol. Its IUPAC name is 2-[2-[2,6-bis(isocyanatomethyl)phenyl]ethyl]-2-(hydroxymethyl)propane-1,3-diol.

Molecular Properties

Compound Name2-[2-[2,6-bis(isocyanatomethyl)phenyl]ethyl]-2-(hydroxymethyl)propane-1,3-diol
PubChem CID88651574
Molecular FormulaC16H20N2O5
Molecular Weight320.35 g/mol
Exact Mass320.14
IUPAC Name2-[2-[2,6-bis(isocyanatomethyl)phenyl]ethyl]-2-(hydroxymethyl)propane-1,3-diol
SMILESO=C=NCc1cccc(CN=C=O)c1CCC(CO)(CO)CO
InChIInChI=1S/C16H20N2O5/c19-8-16(9-20,10-21)5-4-15-13(6-17-11-22)2-1-3-14(15)7-18-12-23/h1-3,19-21H,4-10H2
InChIKeyHJOMXRXBERXTMS-UHFFFAOYSA-N
XLogP0.25
TPSA119.55 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500320.35
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-[2,6-bis(isocyanatomethyl)phenyl]ethyl]-2-(hydroxymethyl)propane-1,3-diol?
The IUPAC name of 2-[2-[2,6-bis(isocyanatomethyl)phenyl]ethyl]-2-(hydroxymethyl)propane-1,3-diol (CID 88651574) is 2-[2-[2,6-bis(isocyanatomethyl)phenyl]ethyl]-2-(hydroxymethyl)propane-1,3-diol.
What is the SMILES notation for 2-[2-[2,6-bis(isocyanatomethyl)phenyl]ethyl]-2-(hydroxymethyl)propane-1,3-diol?
The canonical SMILES for 2-[2-[2,6-bis(isocyanatomethyl)phenyl]ethyl]-2-(hydroxymethyl)propane-1,3-diol is O=C=NCc1cccc(CN=C=O)c1CCC(CO)(CO)CO.
What is the InChIKey of 2-[2-[2,6-bis(isocyanatomethyl)phenyl]ethyl]-2-(hydroxymethyl)propane-1,3-diol?
The InChIKey is HJOMXRXBERXTMS-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H20N2O5/c19-8-16(9-20,10-21)5-4-15-13(6-17-11-22)2-1-3-14(15)7-18-12-23/h1-3,19-21H,4-10H2.
What are the key properties of 2-[2-[2,6-bis(isocyanatomethyl)phenyl]ethyl]-2-(hydroxymethyl)propane-1,3-diol?
2-[2-[2,6-bis(isocyanatomethyl)phenyl]ethyl]-2-(hydroxymethyl)propane-1,3-diol has a molecular weight of 320.35 g/mol, XLogP of 0.25, 10 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-[2,6-bis(isocyanatomethyl)phenyl]ethyl]-2-(hydroxymethyl)propane-1,3-diol is sourced from PubChem (CID 88651574), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).