3-benzyl-4,5-dihydro-1,2-oxazole-5-carbonitrile

C11H10N2O — CID 102568546

IUPAC3-benzyl-4,5-dihydro-1,2-oxazole-5-carbonitrile
SMILESN#CC1CC(Cc2ccccc2)=NO1
InChIInChI=1S/C11H10N2O/c12-8-11-7-10(13-14-11)6-9-4-2-1-3-5-9/h1-5,11H,6-7H2
InChIKeyFULPOJKCZJPTDY-UHFFFAOYSA-N
MW186.21 g/mol
LogP1.90
Rot. Bonds2

About 3-benzyl-4,5-dihydro-1,2-oxazole-5-carbonitrile

3-benzyl-4,5-dihydro-1,2-oxazole-5-carbonitrile (PubChem CID 102568546) has the molecular formula C11H10N2O and a molecular weight of 186.21 g/mol. Its IUPAC name is 3-benzyl-4,5-dihydro-1,2-oxazole-5-carbonitrile.

Molecular Properties

Compound Name3-benzyl-4,5-dihydro-1,2-oxazole-5-carbonitrile
PubChem CID102568546
Molecular FormulaC11H10N2O
Molecular Weight186.21 g/mol
Exact Mass186.08
IUPAC Name3-benzyl-4,5-dihydro-1,2-oxazole-5-carbonitrile
SMILESN#CC1CC(Cc2ccccc2)=NO1
InChIInChI=1S/C11H10N2O/c12-8-11-7-10(13-14-11)6-9-4-2-1-3-5-9/h1-5,11H,6-7H2
InChIKeyFULPOJKCZJPTDY-UHFFFAOYSA-N
XLogP1.90
TPSA45.38 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500186.21
LogP ≤ 51.90
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Analyze 3-benzyl-4,5-dihydro-1,2-oxazole-5-carbonitrile with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 3-benzyl-4,5-dihydro-1,2-oxazole-5-carbonitrile?
The IUPAC name of 3-benzyl-4,5-dihydro-1,2-oxazole-5-carbonitrile (CID 102568546) is 3-benzyl-4,5-dihydro-1,2-oxazole-5-carbonitrile.
What is the SMILES notation for 3-benzyl-4,5-dihydro-1,2-oxazole-5-carbonitrile?
The canonical SMILES for 3-benzyl-4,5-dihydro-1,2-oxazole-5-carbonitrile is N#CC1CC(Cc2ccccc2)=NO1.
What is the InChIKey of 3-benzyl-4,5-dihydro-1,2-oxazole-5-carbonitrile?
The InChIKey is FULPOJKCZJPTDY-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H10N2O/c12-8-11-7-10(13-14-11)6-9-4-2-1-3-5-9/h1-5,11H,6-7H2.
What are the key properties of 3-benzyl-4,5-dihydro-1,2-oxazole-5-carbonitrile?
3-benzyl-4,5-dihydro-1,2-oxazole-5-carbonitrile has a molecular weight of 186.21 g/mol, XLogP of 1.90, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-benzyl-4,5-dihydro-1,2-oxazole-5-carbonitrile is sourced from PubChem (CID 102568546), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).