[diisocyanato(phenyl)methyl]benzene;oxolane

C19H18N2O3 — CID 88805260

IUPAC[diisocyanato(phenyl)methyl]benzene;oxolane
SMILESC1CCOC1.O=C=NC(N=C=O)(c1ccccc1)c1ccccc1
InChIInChI=1S/C15H10N2O2.C4H8O/c18-11-16-15(17-12-19,13-7-3-1-4-8-13)14-9-5-2-6-10-14;1-2-4-5-3-1/h1-10H;1-4H2
InChIKeyUSITUWLRSADLOH-UHFFFAOYSA-N
MW322.36 g/mol
LogP3.36
Rot. Bonds4

About [diisocyanato(phenyl)methyl]benzene;oxolane

[diisocyanato(phenyl)methyl]benzene;oxolane (PubChem CID 88805260) has the molecular formula C19H18N2O3 and a molecular weight of 322.36 g/mol. Its IUPAC name is [diisocyanato(phenyl)methyl]benzene;oxolane.

Molecular Properties

Compound Name[diisocyanato(phenyl)methyl]benzene;oxolane
PubChem CID88805260
Molecular FormulaC19H18N2O3
Molecular Weight322.36 g/mol
Exact Mass322.13
IUPAC Name[diisocyanato(phenyl)methyl]benzene;oxolane
SMILESC1CCOC1.O=C=NC(N=C=O)(c1ccccc1)c1ccccc1
InChIInChI=1S/C15H10N2O2.C4H8O/c18-11-16-15(17-12-19,13-7-3-1-4-8-13)14-9-5-2-6-10-14;1-2-4-5-3-1/h1-10H;1-4H2
InChIKeyUSITUWLRSADLOH-UHFFFAOYSA-N
XLogP3.36
TPSA68.09 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500322.36
LogP ≤ 53.36
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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 [diisocyanato(phenyl)methyl]benzene;oxolane?
The IUPAC name of [diisocyanato(phenyl)methyl]benzene;oxolane (CID 88805260) is [diisocyanato(phenyl)methyl]benzene;oxolane.
What is the SMILES notation for [diisocyanato(phenyl)methyl]benzene;oxolane?
The canonical SMILES for [diisocyanato(phenyl)methyl]benzene;oxolane is C1CCOC1.O=C=NC(N=C=O)(c1ccccc1)c1ccccc1.
What is the InChIKey of [diisocyanato(phenyl)methyl]benzene;oxolane?
The InChIKey is USITUWLRSADLOH-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H10N2O2.C4H8O/c18-11-16-15(17-12-19,13-7-3-1-4-8-13)14-9-5-2-6-10-14;1-2-4-5-3-1/h1-10H;1-4H2.
What are the key properties of [diisocyanato(phenyl)methyl]benzene;oxolane?
[diisocyanato(phenyl)methyl]benzene;oxolane has a molecular weight of 322.36 g/mol, XLogP of 3.36, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [diisocyanato(phenyl)methyl]benzene;oxolane is sourced from PubChem (CID 88805260), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).