2-(2-isocyanatophenyl)-4,5-dihydro-1,3-oxazole

C10H8N2O2 — CID 169354028

IUPAC2-(2-isocyanatophenyl)-4,5-dihydro-1,3-oxazole
SMILESO=C=Nc1ccccc1C1=NCCO1
InChIInChI=1S/C10H8N2O2/c13-7-12-9-4-2-1-3-8(9)10-11-5-6-14-10/h1-4H,5-6H2
InChIKeyOONPFAWWUALLJO-UHFFFAOYSA-N
MW188.19 g/mol
LogP1.43
Rot. Bonds2

About 2-(2-isocyanatophenyl)-4,5-dihydro-1,3-oxazole

2-(2-isocyanatophenyl)-4,5-dihydro-1,3-oxazole (PubChem CID 169354028) has the molecular formula C10H8N2O2 and a molecular weight of 188.19 g/mol. Its IUPAC name is 2-(2-isocyanatophenyl)-4,5-dihydro-1,3-oxazole.

Molecular Properties

Compound Name2-(2-isocyanatophenyl)-4,5-dihydro-1,3-oxazole
PubChem CID169354028
Molecular FormulaC10H8N2O2
Molecular Weight188.19 g/mol
Exact Mass188.06
IUPAC Name2-(2-isocyanatophenyl)-4,5-dihydro-1,3-oxazole
SMILESO=C=Nc1ccccc1C1=NCCO1
InChIInChI=1S/C10H8N2O2/c13-7-12-9-4-2-1-3-8(9)10-11-5-6-14-10/h1-4H,5-6H2
InChIKeyOONPFAWWUALLJO-UHFFFAOYSA-N
XLogP1.43
TPSA51.02 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500188.19
LogP ≤ 51.43
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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-(2-isocyanatophenyl)-4,5-dihydro-1,3-oxazole?
The IUPAC name of 2-(2-isocyanatophenyl)-4,5-dihydro-1,3-oxazole (CID 169354028) is 2-(2-isocyanatophenyl)-4,5-dihydro-1,3-oxazole.
What is the SMILES notation for 2-(2-isocyanatophenyl)-4,5-dihydro-1,3-oxazole?
The canonical SMILES for 2-(2-isocyanatophenyl)-4,5-dihydro-1,3-oxazole is O=C=Nc1ccccc1C1=NCCO1.
What is the InChIKey of 2-(2-isocyanatophenyl)-4,5-dihydro-1,3-oxazole?
The InChIKey is OONPFAWWUALLJO-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H8N2O2/c13-7-12-9-4-2-1-3-8(9)10-11-5-6-14-10/h1-4H,5-6H2.
What are the key properties of 2-(2-isocyanatophenyl)-4,5-dihydro-1,3-oxazole?
2-(2-isocyanatophenyl)-4,5-dihydro-1,3-oxazole has a molecular weight of 188.19 g/mol, XLogP of 1.43, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-isocyanatophenyl)-4,5-dihydro-1,3-oxazole is sourced from PubChem (CID 169354028), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).