2-[3-(1,3-benzoxazol-6-yl)oxetan-3-yl]-2-methylpropanenitrile

C14H14N2O2 — CID 116873662

IUPAC2-[3-(1,3-benzoxazol-6-yl)oxetan-3-yl]-2-methylpropanenitrile
SMILESCC(C)(C#N)C1(c2ccc3ncoc3c2)COC1
InChIInChI=1S/C14H14N2O2/c1-13(2,6-15)14(7-17-8-14)10-3-4-11-12(5-10)18-9-16-11/h3-5,9H,7-8H2,1-2H3
InChIKeyGRXQPJAIWJNAQZ-UHFFFAOYSA-N
MW242.28 g/mol
LogP2.65
Rot. Bonds2

About 2-[3-(1,3-benzoxazol-6-yl)oxetan-3-yl]-2-methylpropanenitrile

2-[3-(1,3-benzoxazol-6-yl)oxetan-3-yl]-2-methylpropanenitrile (PubChem CID 116873662) has the molecular formula C14H14N2O2 and a molecular weight of 242.28 g/mol. Its IUPAC name is 2-[3-(1,3-benzoxazol-6-yl)oxetan-3-yl]-2-methylpropanenitrile.

Molecular Properties

Compound Name2-[3-(1,3-benzoxazol-6-yl)oxetan-3-yl]-2-methylpropanenitrile
PubChem CID116873662
Molecular FormulaC14H14N2O2
Molecular Weight242.28 g/mol
Exact Mass242.11
IUPAC Name2-[3-(1,3-benzoxazol-6-yl)oxetan-3-yl]-2-methylpropanenitrile
SMILESCC(C)(C#N)C1(c2ccc3ncoc3c2)COC1
InChIInChI=1S/C14H14N2O2/c1-13(2,6-15)14(7-17-8-14)10-3-4-11-12(5-10)18-9-16-11/h3-5,9H,7-8H2,1-2H3
InChIKeyGRXQPJAIWJNAQZ-UHFFFAOYSA-N
XLogP2.65
TPSA59.05 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500242.28
LogP ≤ 52.65
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-[3-(1,3-benzoxazol-6-yl)oxetan-3-yl]-2-methylpropanenitrile?
The IUPAC name of 2-[3-(1,3-benzoxazol-6-yl)oxetan-3-yl]-2-methylpropanenitrile (CID 116873662) is 2-[3-(1,3-benzoxazol-6-yl)oxetan-3-yl]-2-methylpropanenitrile.
What is the SMILES notation for 2-[3-(1,3-benzoxazol-6-yl)oxetan-3-yl]-2-methylpropanenitrile?
The canonical SMILES for 2-[3-(1,3-benzoxazol-6-yl)oxetan-3-yl]-2-methylpropanenitrile is CC(C)(C#N)C1(c2ccc3ncoc3c2)COC1.
What is the InChIKey of 2-[3-(1,3-benzoxazol-6-yl)oxetan-3-yl]-2-methylpropanenitrile?
The InChIKey is GRXQPJAIWJNAQZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H14N2O2/c1-13(2,6-15)14(7-17-8-14)10-3-4-11-12(5-10)18-9-16-11/h3-5,9H,7-8H2,1-2H3.
What are the key properties of 2-[3-(1,3-benzoxazol-6-yl)oxetan-3-yl]-2-methylpropanenitrile?
2-[3-(1,3-benzoxazol-6-yl)oxetan-3-yl]-2-methylpropanenitrile has a molecular weight of 242.28 g/mol, XLogP of 2.65, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-(1,3-benzoxazol-6-yl)oxetan-3-yl]-2-methylpropanenitrile is sourced from PubChem (CID 116873662), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).