3-[3-(1,3-benzoxazol-6-yl)oxetan-3-yl]propanenitrile

C13H12N2O2 — CID 116873395

IUPAC3-[3-(1,3-benzoxazol-6-yl)oxetan-3-yl]propanenitrile
SMILESN#CCCC1(c2ccc3ncoc3c2)COC1
InChIInChI=1S/C13H12N2O2/c14-5-1-4-13(7-16-8-13)10-2-3-11-12(6-10)17-9-15-11/h2-3,6,9H,1,4,7-8H2
InChIKeyUUNNEUSHNGFPFF-UHFFFAOYSA-N
MW228.25 g/mol
LogP2.40
Rot. Bonds3

About 3-[3-(1,3-benzoxazol-6-yl)oxetan-3-yl]propanenitrile

3-[3-(1,3-benzoxazol-6-yl)oxetan-3-yl]propanenitrile (PubChem CID 116873395) has the molecular formula C13H12N2O2 and a molecular weight of 228.25 g/mol. Its IUPAC name is 3-[3-(1,3-benzoxazol-6-yl)oxetan-3-yl]propanenitrile.

Molecular Properties

Compound Name3-[3-(1,3-benzoxazol-6-yl)oxetan-3-yl]propanenitrile
PubChem CID116873395
Molecular FormulaC13H12N2O2
Molecular Weight228.25 g/mol
Exact Mass228.09
IUPAC Name3-[3-(1,3-benzoxazol-6-yl)oxetan-3-yl]propanenitrile
SMILESN#CCCC1(c2ccc3ncoc3c2)COC1
InChIInChI=1S/C13H12N2O2/c14-5-1-4-13(7-16-8-13)10-2-3-11-12(6-10)17-9-15-11/h2-3,6,9H,1,4,7-8H2
InChIKeyUUNNEUSHNGFPFF-UHFFFAOYSA-N
XLogP2.40
TPSA59.05 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500228.25
LogP ≤ 52.40
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 3-[3-(1,3-benzoxazol-6-yl)oxetan-3-yl]propanenitrile?
The IUPAC name of 3-[3-(1,3-benzoxazol-6-yl)oxetan-3-yl]propanenitrile (CID 116873395) is 3-[3-(1,3-benzoxazol-6-yl)oxetan-3-yl]propanenitrile.
What is the SMILES notation for 3-[3-(1,3-benzoxazol-6-yl)oxetan-3-yl]propanenitrile?
The canonical SMILES for 3-[3-(1,3-benzoxazol-6-yl)oxetan-3-yl]propanenitrile is N#CCCC1(c2ccc3ncoc3c2)COC1.
What is the InChIKey of 3-[3-(1,3-benzoxazol-6-yl)oxetan-3-yl]propanenitrile?
The InChIKey is UUNNEUSHNGFPFF-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H12N2O2/c14-5-1-4-13(7-16-8-13)10-2-3-11-12(6-10)17-9-15-11/h2-3,6,9H,1,4,7-8H2.
What are the key properties of 3-[3-(1,3-benzoxazol-6-yl)oxetan-3-yl]propanenitrile?
3-[3-(1,3-benzoxazol-6-yl)oxetan-3-yl]propanenitrile has a molecular weight of 228.25 g/mol, XLogP of 2.40, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3-(1,3-benzoxazol-6-yl)oxetan-3-yl]propanenitrile is sourced from PubChem (CID 116873395), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).