5-(2-isocyanophenyl)-3-methyl-4,5-dihydro-1,2-oxazole

C11H10N2O — CID 58433161

IUPAC5-(2-isocyanophenyl)-3-methyl-4,5-dihydro-1,2-oxazole
SMILES[C-]#[N+]c1ccccc1C1CC(C)=NO1
InChIInChI=1S/C11H10N2O/c1-8-7-11(14-13-8)9-5-3-4-6-10(9)12-2/h3-6,11H,7H2,1H3
InChIKeyYTZOIVCOTIYFJK-UHFFFAOYSA-N
MW186.21 g/mol
LogP3.07
Rot. Bonds1

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

5-(2-isocyanophenyl)-3-methyl-4,5-dihydro-1,2-oxazole (PubChem CID 58433161) has the molecular formula C11H10N2O and a molecular weight of 186.21 g/mol. Its IUPAC name is 5-(2-isocyanophenyl)-3-methyl-4,5-dihydro-1,2-oxazole.

Molecular Properties

Compound Name5-(2-isocyanophenyl)-3-methyl-4,5-dihydro-1,2-oxazole
PubChem CID58433161
Molecular FormulaC11H10N2O
Molecular Weight186.21 g/mol
Exact Mass186.08
IUPAC Name5-(2-isocyanophenyl)-3-methyl-4,5-dihydro-1,2-oxazole
SMILES[C-]#[N+]c1ccccc1C1CC(C)=NO1
InChIInChI=1S/C11H10N2O/c1-8-7-11(14-13-8)9-5-3-4-6-10(9)12-2/h3-6,11H,7H2,1H3
InChIKeyYTZOIVCOTIYFJK-UHFFFAOYSA-N
XLogP3.07
TPSA25.95 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500186.21
LogP ≤ 53.07
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 5-(2-isocyanophenyl)-3-methyl-4,5-dihydro-1,2-oxazole?
The IUPAC name of 5-(2-isocyanophenyl)-3-methyl-4,5-dihydro-1,2-oxazole (CID 58433161) is 5-(2-isocyanophenyl)-3-methyl-4,5-dihydro-1,2-oxazole.
What is the SMILES notation for 5-(2-isocyanophenyl)-3-methyl-4,5-dihydro-1,2-oxazole?
The canonical SMILES for 5-(2-isocyanophenyl)-3-methyl-4,5-dihydro-1,2-oxazole is [C-]#[N+]c1ccccc1C1CC(C)=NO1.
What is the InChIKey of 5-(2-isocyanophenyl)-3-methyl-4,5-dihydro-1,2-oxazole?
The InChIKey is YTZOIVCOTIYFJK-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H10N2O/c1-8-7-11(14-13-8)9-5-3-4-6-10(9)12-2/h3-6,11H,7H2,1H3.
What are the key properties of 5-(2-isocyanophenyl)-3-methyl-4,5-dihydro-1,2-oxazole?
5-(2-isocyanophenyl)-3-methyl-4,5-dihydro-1,2-oxazole has a molecular weight of 186.21 g/mol, XLogP of 3.07, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(2-isocyanophenyl)-3-methyl-4,5-dihydro-1,2-oxazole is sourced from PubChem (CID 58433161), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).