1,4-diisocyanato-2,3-dimethylbenzene;2-ethyl-2-(hydroxymethyl)propane-1,3-diol

C16H22N2O5 — CID 87269279

IUPAC1,4-diisocyanato-2,3-dimethylbenzene;2-ethyl-2-(hydroxymethyl)propane-1,3-diol
SMILESCCC(CO)(CO)CO.Cc1c(N=C=O)ccc(N=C=O)c1C
InChIInChI=1S/C10H8N2O2.C6H14O3/c1-7-8(2)10(12-6-14)4-3-9(7)11-5-13;1-2-6(3-7,4-8)5-9/h3-4H,1-2H3;7-9H,2-5H2,1H3
InChIKeySXVUYPHJMIBTFU-UHFFFAOYSA-N
MW322.36 g/mol
LogP1.60
Rot. Bonds6

About 1,4-diisocyanato-2,3-dimethylbenzene;2-ethyl-2-(hydroxymethyl)propane-1,3-diol

1,4-diisocyanato-2,3-dimethylbenzene;2-ethyl-2-(hydroxymethyl)propane-1,3-diol (PubChem CID 87269279) has the molecular formula C16H22N2O5 and a molecular weight of 322.36 g/mol. Its IUPAC name is 1,4-diisocyanato-2,3-dimethylbenzene;2-ethyl-2-(hydroxymethyl)propane-1,3-diol.

Molecular Properties

Compound Name1,4-diisocyanato-2,3-dimethylbenzene;2-ethyl-2-(hydroxymethyl)propane-1,3-diol
PubChem CID87269279
Molecular FormulaC16H22N2O5
Molecular Weight322.36 g/mol
Exact Mass322.15
IUPAC Name1,4-diisocyanato-2,3-dimethylbenzene;2-ethyl-2-(hydroxymethyl)propane-1,3-diol
SMILESCCC(CO)(CO)CO.Cc1c(N=C=O)ccc(N=C=O)c1C
InChIInChI=1S/C10H8N2O2.C6H14O3/c1-7-8(2)10(12-6-14)4-3-9(7)11-5-13;1-2-6(3-7,4-8)5-9/h3-4H,1-2H3;7-9H,2-5H2,1H3
InChIKeySXVUYPHJMIBTFU-UHFFFAOYSA-N
XLogP1.60
TPSA119.55 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500322.36
LogP ≤ 51.60
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 1,4-diisocyanato-2,3-dimethylbenzene;2-ethyl-2-(hydroxymethyl)propane-1,3-diol?
The IUPAC name of 1,4-diisocyanato-2,3-dimethylbenzene;2-ethyl-2-(hydroxymethyl)propane-1,3-diol (CID 87269279) is 1,4-diisocyanato-2,3-dimethylbenzene;2-ethyl-2-(hydroxymethyl)propane-1,3-diol.
What is the SMILES notation for 1,4-diisocyanato-2,3-dimethylbenzene;2-ethyl-2-(hydroxymethyl)propane-1,3-diol?
The canonical SMILES for 1,4-diisocyanato-2,3-dimethylbenzene;2-ethyl-2-(hydroxymethyl)propane-1,3-diol is CCC(CO)(CO)CO.Cc1c(N=C=O)ccc(N=C=O)c1C.
What is the InChIKey of 1,4-diisocyanato-2,3-dimethylbenzene;2-ethyl-2-(hydroxymethyl)propane-1,3-diol?
The InChIKey is SXVUYPHJMIBTFU-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H8N2O2.C6H14O3/c1-7-8(2)10(12-6-14)4-3-9(7)11-5-13;1-2-6(3-7,4-8)5-9/h3-4H,1-2H3;7-9H,2-5H2,1H3.
What are the key properties of 1,4-diisocyanato-2,3-dimethylbenzene;2-ethyl-2-(hydroxymethyl)propane-1,3-diol?
1,4-diisocyanato-2,3-dimethylbenzene;2-ethyl-2-(hydroxymethyl)propane-1,3-diol has a molecular weight of 322.36 g/mol, XLogP of 1.60, 6 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1,4-diisocyanato-2,3-dimethylbenzene;2-ethyl-2-(hydroxymethyl)propane-1,3-diol is sourced from PubChem (CID 87269279), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).