2-[2-(1,3-dihydroxy-2-isocyanatopropan-2-yl)phenyl]-2-isocyanatopropane-1,3-diol

C14H16N2O6 — CID 139642225

IUPAC2-[2-(1,3-dihydroxy-2-isocyanatopropan-2-yl)phenyl]-2-isocyanatopropane-1,3-diol
SMILESO=C=NC(CO)(CO)c1ccccc1C(CO)(CO)N=C=O
InChIInChI=1S/C14H16N2O6/c17-5-13(6-18,15-9-21)11-3-1-2-4-12(11)14(7-19,8-20)16-10-22/h1-4,17-20H,5-8H2
InChIKeyXOLCYHFWFDKZIZ-UHFFFAOYSA-N
MW308.29 g/mol
LogP-1.28
Rot. Bonds8

About 2-[2-(1,3-dihydroxy-2-isocyanatopropan-2-yl)phenyl]-2-isocyanatopropane-1,3-diol

2-[2-(1,3-dihydroxy-2-isocyanatopropan-2-yl)phenyl]-2-isocyanatopropane-1,3-diol (PubChem CID 139642225) has the molecular formula C14H16N2O6 and a molecular weight of 308.29 g/mol. Its IUPAC name is 2-[2-(1,3-dihydroxy-2-isocyanatopropan-2-yl)phenyl]-2-isocyanatopropane-1,3-diol.

Molecular Properties

Compound Name2-[2-(1,3-dihydroxy-2-isocyanatopropan-2-yl)phenyl]-2-isocyanatopropane-1,3-diol
PubChem CID139642225
Molecular FormulaC14H16N2O6
Molecular Weight308.29 g/mol
Exact Mass308.10
IUPAC Name2-[2-(1,3-dihydroxy-2-isocyanatopropan-2-yl)phenyl]-2-isocyanatopropane-1,3-diol
SMILESO=C=NC(CO)(CO)c1ccccc1C(CO)(CO)N=C=O
InChIInChI=1S/C14H16N2O6/c17-5-13(6-18,15-9-21)11-3-1-2-4-12(11)14(7-19,8-20)16-10-22/h1-4,17-20H,5-8H2
InChIKeyXOLCYHFWFDKZIZ-UHFFFAOYSA-N
XLogP-1.28
TPSA139.78 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500308.29
LogP ≤ 5-1.28
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'isocyanate', 'substructure': 'N/A'}

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Related Compounds

2-Isocyanato-2-phenylethanol
CID 22234795
2-[2-(Diisocyanatomethyl)phenyl]ethanol
CID 57059983
2-Amino-2-[4-(2-amino-1,3-dihydroxypropan-2-yl)phenyl]propane-1,3-diol
CID 59538944
3,3-Diamino-3-[2-(2-hydroxyethyl)phenyl]propan-1-ol
CID 70869249
2-[2-[2-(Diisocyanatomethyl)phenyl]ethyl]-2-(hydroxymethyl)propane-1,3-diol
CID 87242087
2-[3,3-Diisocyanato-3-(4-methylphenyl)propyl]-2-(hydroxymethyl)propane-1,3-diol
CID 87373659
2-[2-[2,3-Bis(isocyanatomethyl)phenyl]ethyl]-2-(hydroxymethyl)propane-1,3-diol
CID 87843174
3-[2-(Diisocyanatomethyl)phenyl]-2-methylpropan-1-ol
CID 88392902
18-[2-(Diisocyanatomethyl)phenyl]octadecan-1-ol
CID 88494499
3-Isocyanato-3-phenylbutan-1-ol
CID 88575972
2-[2-[2,6-Bis(isocyanatomethyl)phenyl]ethyl]-2-(hydroxymethyl)propane-1,3-diol
CID 88651574
4-[2-(Diisocyanatomethyl)phenyl]butane-1,1-diol
CID 88842533

Frequently Asked Questions

What is the IUPAC name of 2-[2-(1,3-dihydroxy-2-isocyanatopropan-2-yl)phenyl]-2-isocyanatopropane-1,3-diol?
The IUPAC name of 2-[2-(1,3-dihydroxy-2-isocyanatopropan-2-yl)phenyl]-2-isocyanatopropane-1,3-diol (CID 139642225) is 2-[2-(1,3-dihydroxy-2-isocyanatopropan-2-yl)phenyl]-2-isocyanatopropane-1,3-diol.
What is the SMILES notation for 2-[2-(1,3-dihydroxy-2-isocyanatopropan-2-yl)phenyl]-2-isocyanatopropane-1,3-diol?
The canonical SMILES for 2-[2-(1,3-dihydroxy-2-isocyanatopropan-2-yl)phenyl]-2-isocyanatopropane-1,3-diol is O=C=NC(CO)(CO)c1ccccc1C(CO)(CO)N=C=O.
What is the InChIKey of 2-[2-(1,3-dihydroxy-2-isocyanatopropan-2-yl)phenyl]-2-isocyanatopropane-1,3-diol?
The InChIKey is XOLCYHFWFDKZIZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H16N2O6/c17-5-13(6-18,15-9-21)11-3-1-2-4-12(11)14(7-19,8-20)16-10-22/h1-4,17-20H,5-8H2.
What are the key properties of 2-[2-(1,3-dihydroxy-2-isocyanatopropan-2-yl)phenyl]-2-isocyanatopropane-1,3-diol?
2-[2-(1,3-dihydroxy-2-isocyanatopropan-2-yl)phenyl]-2-isocyanatopropane-1,3-diol has a molecular weight of 308.29 g/mol, XLogP of -1.28, 8 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-(1,3-dihydroxy-2-isocyanatopropan-2-yl)phenyl]-2-isocyanatopropane-1,3-diol is sourced from PubChem (CID 139642225), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).