5-tert-butyl-2-(oxetan-3-yloxy)benzonitrile

C14H17NO2 — CID 90437661

IUPAC5-tert-butyl-2-(oxetan-3-yloxy)benzonitrile
SMILESCC(C)(C)c1ccc(OC2COC2)c(C#N)c1
InChIInChI=1S/C14H17NO2/c1-14(2,3)11-4-5-13(10(6-11)7-15)17-12-8-16-9-12/h4-6,12H,8-9H2,1-3H3
InChIKeyBXBBUCXRQVBRQD-UHFFFAOYSA-N
MW231.29 g/mol
LogP2.63
Rot. Bonds2

About 5-tert-butyl-2-(oxetan-3-yloxy)benzonitrile

5-tert-butyl-2-(oxetan-3-yloxy)benzonitrile (PubChem CID 90437661) has the molecular formula C14H17NO2 and a molecular weight of 231.29 g/mol. Its IUPAC name is 5-tert-butyl-2-(oxetan-3-yloxy)benzonitrile.

Molecular Properties

Compound Name5-tert-butyl-2-(oxetan-3-yloxy)benzonitrile
PubChem CID90437661
Molecular FormulaC14H17NO2
Molecular Weight231.29 g/mol
Exact Mass231.13
IUPAC Name5-tert-butyl-2-(oxetan-3-yloxy)benzonitrile
SMILESCC(C)(C)c1ccc(OC2COC2)c(C#N)c1
InChIInChI=1S/C14H17NO2/c1-14(2,3)11-4-5-13(10(6-11)7-15)17-12-8-16-9-12/h4-6,12H,8-9H2,1-3H3
InChIKeyBXBBUCXRQVBRQD-UHFFFAOYSA-N
XLogP2.63
TPSA42.25 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500231.29
LogP ≤ 52.63
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 5-tert-butyl-2-(oxetan-3-yloxy)benzonitrile?
The IUPAC name of 5-tert-butyl-2-(oxetan-3-yloxy)benzonitrile (CID 90437661) is 5-tert-butyl-2-(oxetan-3-yloxy)benzonitrile.
What is the SMILES notation for 5-tert-butyl-2-(oxetan-3-yloxy)benzonitrile?
The canonical SMILES for 5-tert-butyl-2-(oxetan-3-yloxy)benzonitrile is CC(C)(C)c1ccc(OC2COC2)c(C#N)c1.
What is the InChIKey of 5-tert-butyl-2-(oxetan-3-yloxy)benzonitrile?
The InChIKey is BXBBUCXRQVBRQD-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H17NO2/c1-14(2,3)11-4-5-13(10(6-11)7-15)17-12-8-16-9-12/h4-6,12H,8-9H2,1-3H3.
What are the key properties of 5-tert-butyl-2-(oxetan-3-yloxy)benzonitrile?
5-tert-butyl-2-(oxetan-3-yloxy)benzonitrile has a molecular weight of 231.29 g/mol, XLogP of 2.63, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-tert-butyl-2-(oxetan-3-yloxy)benzonitrile is sourced from PubChem (CID 90437661), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).