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

C4H4N2O — CID 67242651

IUPAC4,5-dihydro-1,3-oxazole-4-carbonitrile
SMILESN#CC1COC=N1
InChIInChI=1S/C4H4N2O/c5-1-4-2-7-3-6-4/h3-4H,2H2
InChIKeyZWBPASIIXWRZOD-UHFFFAOYSA-N
MW96.09 g/mol
LogP-0.06
Rot. Bonds

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

4,5-dihydro-1,3-oxazole-4-carbonitrile (PubChem CID 67242651) has the molecular formula C4H4N2O and a molecular weight of 96.09 g/mol. Its IUPAC name is 4,5-dihydro-1,3-oxazole-4-carbonitrile.

Molecular Properties

Compound Name4,5-dihydro-1,3-oxazole-4-carbonitrile
PubChem CID67242651
Molecular FormulaC4H4N2O
Molecular Weight96.09 g/mol
Exact Mass96.03
IUPAC Name4,5-dihydro-1,3-oxazole-4-carbonitrile
SMILESN#CC1COC=N1
InChIInChI=1S/C4H4N2O/c5-1-4-2-7-3-6-4/h3-4H,2H2
InChIKeyZWBPASIIXWRZOD-UHFFFAOYSA-N
XLogP-0.06
TPSA45.38 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms7
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 50096.09
LogP ≤ 5-0.06
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 4,5-dihydro-1,3-oxazole-4-carbonitrile?
The IUPAC name of 4,5-dihydro-1,3-oxazole-4-carbonitrile (CID 67242651) is 4,5-dihydro-1,3-oxazole-4-carbonitrile.
What is the SMILES notation for 4,5-dihydro-1,3-oxazole-4-carbonitrile?
The canonical SMILES for 4,5-dihydro-1,3-oxazole-4-carbonitrile is N#CC1COC=N1.
What is the InChIKey of 4,5-dihydro-1,3-oxazole-4-carbonitrile?
The InChIKey is ZWBPASIIXWRZOD-UHFFFAOYSA-N. The full InChI is InChI=1S/C4H4N2O/c5-1-4-2-7-3-6-4/h3-4H,2H2.
What are the key properties of 4,5-dihydro-1,3-oxazole-4-carbonitrile?
4,5-dihydro-1,3-oxazole-4-carbonitrile has a molecular weight of 96.09 g/mol, XLogP of -0.06, 0 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4,5-dihydro-1,3-oxazole-4-carbonitrile is sourced from PubChem (CID 67242651), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).