2,4-diisocyanato-1-methylbenzene;ethanol;3-hydroxy-2-(hydroxymethyl)-2-methylpropanoic acid;[4-[(4-isocyanatophenyl)methyl]phenyl] cyanate

C31H32N4O9 — CID 158071606

IUPAC2,4-diisocyanato-1-methylbenzene;ethanol;3-hydroxy-2-(hydroxymethyl)-2-methylpropanoic acid;[4-[(4-isocyanatophenyl)methyl]phenyl] cyanate
SMILESCC(CO)(CO)C(=O)O.CCO.Cc1ccc(N=C=O)cc1N=C=O.N#COc1ccc(Cc2ccc(N=C=O)cc2)cc1
InChIInChI=1S/C15H10N2O2.C9H6N2O2.C5H10O4.C2H6O/c16-10-19-15-7-3-13(4-8-15)9-12-1-5-14(6-2-12)17-11-18;1-7-2-3-8(10-5-12)4-9(7)11-6-13;1-5(2-6,3-7)4(8)9;1-2-3/h1-8H,9H2;2-4H,1H3;6-7H,2-3H2,1H3,(H,8,9);3H,2H2,1H3
InChIKeyFLWPQKSIUBRDOY-UHFFFAOYSA-N
MW604.62 g/mol
LogP4.09
Rot. Bonds9

About 2,4-diisocyanato-1-methylbenzene;ethanol;3-hydroxy-2-(hydroxymethyl)-2-methylpropanoic acid;[4-[(4-isocyanatophenyl)methyl]phenyl] cyanate

2,4-diisocyanato-1-methylbenzene;ethanol;3-hydroxy-2-(hydroxymethyl)-2-methylpropanoic acid;[4-[(4-isocyanatophenyl)methyl]phenyl] cyanate (PubChem CID 158071606) has the molecular formula C31H32N4O9 and a molecular weight of 604.62 g/mol. Its IUPAC name is 2,4-diisocyanato-1-methylbenzene;ethanol;3-hydroxy-2-(hydroxymethyl)-2-methylpropanoic acid;[4-[(4-isocyanatophenyl)methyl]phenyl] cyanate.

Molecular Properties

Compound Name2,4-diisocyanato-1-methylbenzene;ethanol;3-hydroxy-2-(hydroxymethyl)-2-methylpropanoic acid;[4-[(4-isocyanatophenyl)methyl]phenyl] cyanate
PubChem CID158071606
Molecular FormulaC31H32N4O9
Molecular Weight604.62 g/mol
Exact Mass604.22
IUPAC Name2,4-diisocyanato-1-methylbenzene;ethanol;3-hydroxy-2-(hydroxymethyl)-2-methylpropanoic acid;[4-[(4-isocyanatophenyl)methyl]phenyl] cyanate
SMILESCC(CO)(CO)C(=O)O.CCO.Cc1ccc(N=C=O)cc1N=C=O.N#COc1ccc(Cc2ccc(N=C=O)cc2)cc1
InChIInChI=1S/C15H10N2O2.C9H6N2O2.C5H10O4.C2H6O/c16-10-19-15-7-3-13(4-8-15)9-12-1-5-14(6-2-12)17-11-18;1-7-2-3-8(10-5-12)4-9(7)11-6-13;1-5(2-6,3-7)4(8)9;1-2-3/h1-8H,9H2;2-4H,1H3;6-7H,2-3H2,1H3,(H,8,9);3H,2H2,1H3
InChIKeyFLWPQKSIUBRDOY-UHFFFAOYSA-N
XLogP4.09
TPSA219.30 Ų
H-Bond Donors4
H-Bond Acceptors12
Rotatable Bonds9
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500604.62
LogP ≤ 54.09
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

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

Analyze 2,4-diisocyanato-1-methylbenzene;ethanol;3-hydroxy-2-(hydroxymethyl)-2-methylpropanoic acid;[4-[(4-isocyanatophenyl)methyl]phenyl] cyanate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 2,4-diisocyanato-1-methylbenzene;ethanol;3-hydroxy-2-(hydroxymethyl)-2-methylpropanoic acid;[4-[(4-isocyanatophenyl)methyl]phenyl] cyanate?
The IUPAC name of 2,4-diisocyanato-1-methylbenzene;ethanol;3-hydroxy-2-(hydroxymethyl)-2-methylpropanoic acid;[4-[(4-isocyanatophenyl)methyl]phenyl] cyanate (CID 158071606) is 2,4-diisocyanato-1-methylbenzene;ethanol;3-hydroxy-2-(hydroxymethyl)-2-methylpropanoic acid;[4-[(4-isocyanatophenyl)methyl]phenyl] cyanate.
What is the SMILES notation for 2,4-diisocyanato-1-methylbenzene;ethanol;3-hydroxy-2-(hydroxymethyl)-2-methylpropanoic acid;[4-[(4-isocyanatophenyl)methyl]phenyl] cyanate?
The canonical SMILES for 2,4-diisocyanato-1-methylbenzene;ethanol;3-hydroxy-2-(hydroxymethyl)-2-methylpropanoic acid;[4-[(4-isocyanatophenyl)methyl]phenyl] cyanate is CC(CO)(CO)C(=O)O.CCO.Cc1ccc(N=C=O)cc1N=C=O.N#COc1ccc(Cc2ccc(N=C=O)cc2)cc1.
What is the InChIKey of 2,4-diisocyanato-1-methylbenzene;ethanol;3-hydroxy-2-(hydroxymethyl)-2-methylpropanoic acid;[4-[(4-isocyanatophenyl)methyl]phenyl] cyanate?
The InChIKey is FLWPQKSIUBRDOY-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H10N2O2.C9H6N2O2.C5H10O4.C2H6O/c16-10-19-15-7-3-13(4-8-15)9-12-1-5-14(6-2-12)17-11-18;1-7-2-3-8(10-5-12)4-9(7)11-6-13;1-5(2-6,3-7)4(8)9;1-2-3/h1-8H,9H2;2-4H,1H3;6-7H,2-3H2,1H3,(H,8,9);3H,2H2,1H3.
What are the key properties of 2,4-diisocyanato-1-methylbenzene;ethanol;3-hydroxy-2-(hydroxymethyl)-2-methylpropanoic acid;[4-[(4-isocyanatophenyl)methyl]phenyl] cyanate?
2,4-diisocyanato-1-methylbenzene;ethanol;3-hydroxy-2-(hydroxymethyl)-2-methylpropanoic acid;[4-[(4-isocyanatophenyl)methyl]phenyl] cyanate has a molecular weight of 604.62 g/mol, XLogP of 4.09, 9 rotatable bonds, 4 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for 2,4-diisocyanato-1-methylbenzene;ethanol;3-hydroxy-2-(hydroxymethyl)-2-methylpropanoic acid;[4-[(4-isocyanatophenyl)methyl]phenyl] cyanate is sourced from PubChem (CID 158071606), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).