2-(3-phenyl-2,5-dihydro-1,2-oxazol-5-yl)acetonitrile

C11H10N2O — CID 57036077

IUPAC2-(3-phenyl-2,5-dihydro-1,2-oxazol-5-yl)acetonitrile
SMILESN#CCC1C=C(c2ccccc2)NO1
InChIInChI=1S/C11H10N2O/c12-7-6-10-8-11(13-14-10)9-4-2-1-3-5-9/h1-5,8,10,13H,6H2
InChIKeyYKAALUFLZKDTJJ-UHFFFAOYSA-N
MW186.21 g/mol
LogP1.84
Rot. Bonds2

About 2-(3-phenyl-2,5-dihydro-1,2-oxazol-5-yl)acetonitrile

2-(3-phenyl-2,5-dihydro-1,2-oxazol-5-yl)acetonitrile (PubChem CID 57036077) has the molecular formula C11H10N2O and a molecular weight of 186.21 g/mol. Its IUPAC name is 2-(3-phenyl-2,5-dihydro-1,2-oxazol-5-yl)acetonitrile.

Molecular Properties

Compound Name2-(3-phenyl-2,5-dihydro-1,2-oxazol-5-yl)acetonitrile
PubChem CID57036077
Molecular FormulaC11H10N2O
Molecular Weight186.21 g/mol
Exact Mass186.08
IUPAC Name2-(3-phenyl-2,5-dihydro-1,2-oxazol-5-yl)acetonitrile
SMILESN#CCC1C=C(c2ccccc2)NO1
InChIInChI=1S/C11H10N2O/c12-7-6-10-8-11(13-14-10)9-4-2-1-3-5-9/h1-5,8,10,13H,6H2
InChIKeyYKAALUFLZKDTJJ-UHFFFAOYSA-N
XLogP1.84
TPSA45.05 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500186.21
LogP ≤ 51.84
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

Phenyloxazine
CID 53643691
[3-(4-Fluorophenyl)-2,5-dihydro-1,2-oxazol-5-yl]methanamine
CID 91220190
3-(4-Fluorophenyl)-5-methyl-2,5-dihydro-1,2-oxazole
CID 91587883
5-Methyl-3-[3-(trifluoromethyl)phenyl]-2,5-dihydro-1,2-oxazole
CID 123667564
2-bromo-3-(4-fluorophenyl)-5-methyl-5H-1,2-oxazole
CID 173143956
2-bromo-3-(3-fluorophenyl)-5-methyl-5H-1,2-oxazole
CID 173152978
2-bromo-3-(2-fluorophenyl)-5-methyl-5H-1,2-oxazole
CID 173153009
3-Phenyl-2,5-dihydro-1,2-oxazole
CID 14642163
(3-Phenyl-2,5-dihydro-1,2-oxazol-5-yl)methanol
CID 54227131
5-(Isothiocyanatomethyl)-3-phenyl-2,5-dihydro-1,2-oxazole
CID 56980359
4-[5-(Hydroxymethyl)-2,5-dihydro-1,2-oxazol-3-yl]benzonitrile
CID 56984065
3-[5-(Azidomethyl)-2,5-dihydro-1,2-oxazol-3-yl]benzonitrile
CID 57012708

Frequently Asked Questions

What is the IUPAC name of 2-(3-phenyl-2,5-dihydro-1,2-oxazol-5-yl)acetonitrile?
The IUPAC name of 2-(3-phenyl-2,5-dihydro-1,2-oxazol-5-yl)acetonitrile (CID 57036077) is 2-(3-phenyl-2,5-dihydro-1,2-oxazol-5-yl)acetonitrile.
What is the SMILES notation for 2-(3-phenyl-2,5-dihydro-1,2-oxazol-5-yl)acetonitrile?
The canonical SMILES for 2-(3-phenyl-2,5-dihydro-1,2-oxazol-5-yl)acetonitrile is N#CCC1C=C(c2ccccc2)NO1.
What is the InChIKey of 2-(3-phenyl-2,5-dihydro-1,2-oxazol-5-yl)acetonitrile?
The InChIKey is YKAALUFLZKDTJJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H10N2O/c12-7-6-10-8-11(13-14-10)9-4-2-1-3-5-9/h1-5,8,10,13H,6H2.
What are the key properties of 2-(3-phenyl-2,5-dihydro-1,2-oxazol-5-yl)acetonitrile?
2-(3-phenyl-2,5-dihydro-1,2-oxazol-5-yl)acetonitrile has a molecular weight of 186.21 g/mol, XLogP of 1.84, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3-phenyl-2,5-dihydro-1,2-oxazol-5-yl)acetonitrile is sourced from PubChem (CID 57036077), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).