2-[3,3-diisocyanato-3-(4-methylphenyl)propyl]-2-(hydroxymethyl)propane-1,3-diol

C16H20N2O5 — CID 87373659

IUPAC2-[3,3-diisocyanato-3-(4-methylphenyl)propyl]-2-(hydroxymethyl)propane-1,3-diol
SMILESCc1ccc(C(CCC(CO)(CO)CO)(N=C=O)N=C=O)cc1
InChIInChI=1S/C16H20N2O5/c1-13-2-4-14(5-3-13)16(17-11-22,18-12-23)7-6-15(8-19,9-20)10-21/h2-5,19-21H,6-10H2,1H3
InChIKeyAGVFYEDWLCHFOP-UHFFFAOYSA-N
MW320.35 g/mol
LogP0.56
Rot. Bonds9

About 2-[3,3-diisocyanato-3-(4-methylphenyl)propyl]-2-(hydroxymethyl)propane-1,3-diol

2-[3,3-diisocyanato-3-(4-methylphenyl)propyl]-2-(hydroxymethyl)propane-1,3-diol (PubChem CID 87373659) has the molecular formula C16H20N2O5 and a molecular weight of 320.35 g/mol. Its IUPAC name is 2-[3,3-diisocyanato-3-(4-methylphenyl)propyl]-2-(hydroxymethyl)propane-1,3-diol.

Molecular Properties

Compound Name2-[3,3-diisocyanato-3-(4-methylphenyl)propyl]-2-(hydroxymethyl)propane-1,3-diol
PubChem CID87373659
Molecular FormulaC16H20N2O5
Molecular Weight320.35 g/mol
Exact Mass320.14
IUPAC Name2-[3,3-diisocyanato-3-(4-methylphenyl)propyl]-2-(hydroxymethyl)propane-1,3-diol
SMILESCc1ccc(C(CCC(CO)(CO)CO)(N=C=O)N=C=O)cc1
InChIInChI=1S/C16H20N2O5/c1-13-2-4-14(5-3-13)16(17-11-22,18-12-23)7-6-15(8-19,9-20)10-21/h2-5,19-21H,6-10H2,1H3
InChIKeyAGVFYEDWLCHFOP-UHFFFAOYSA-N
XLogP0.56
TPSA119.55 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500320.35
LogP ≤ 50.56
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-[3,3-diisocyanato-3-(4-methylphenyl)propyl]-2-(hydroxymethyl)propane-1,3-diol?
The IUPAC name of 2-[3,3-diisocyanato-3-(4-methylphenyl)propyl]-2-(hydroxymethyl)propane-1,3-diol (CID 87373659) is 2-[3,3-diisocyanato-3-(4-methylphenyl)propyl]-2-(hydroxymethyl)propane-1,3-diol.
What is the SMILES notation for 2-[3,3-diisocyanato-3-(4-methylphenyl)propyl]-2-(hydroxymethyl)propane-1,3-diol?
The canonical SMILES for 2-[3,3-diisocyanato-3-(4-methylphenyl)propyl]-2-(hydroxymethyl)propane-1,3-diol is Cc1ccc(C(CCC(CO)(CO)CO)(N=C=O)N=C=O)cc1.
What is the InChIKey of 2-[3,3-diisocyanato-3-(4-methylphenyl)propyl]-2-(hydroxymethyl)propane-1,3-diol?
The InChIKey is AGVFYEDWLCHFOP-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H20N2O5/c1-13-2-4-14(5-3-13)16(17-11-22,18-12-23)7-6-15(8-19,9-20)10-21/h2-5,19-21H,6-10H2,1H3.
What are the key properties of 2-[3,3-diisocyanato-3-(4-methylphenyl)propyl]-2-(hydroxymethyl)propane-1,3-diol?
2-[3,3-diisocyanato-3-(4-methylphenyl)propyl]-2-(hydroxymethyl)propane-1,3-diol has a molecular weight of 320.35 g/mol, XLogP of 0.56, 9 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3,3-diisocyanato-3-(4-methylphenyl)propyl]-2-(hydroxymethyl)propane-1,3-diol is sourced from PubChem (CID 87373659), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).