ethane;3-(2-propan-2-ylphenyl)oxetane-3-carbonitrile

C15H21NO — CID 177167703

IUPACethane;3-(2-propan-2-ylphenyl)oxetane-3-carbonitrile
SMILESCC.CC(C)c1ccccc1C1(C#N)COC1
InChIInChI=1S/C13H15NO.C2H6/c1-10(2)11-5-3-4-6-12(11)13(7-14)8-15-9-13;1-2/h3-6,10H,8-9H2,1-2H3;1-2H3
InChIKeyLXJYYIQVEKWMQJ-UHFFFAOYSA-N
MW231.34 g/mol
LogP3.63
Rot. Bonds2

About ethane;3-(2-propan-2-ylphenyl)oxetane-3-carbonitrile

ethane;3-(2-propan-2-ylphenyl)oxetane-3-carbonitrile (PubChem CID 177167703) has the molecular formula C15H21NO and a molecular weight of 231.34 g/mol. Its IUPAC name is ethane;3-(2-propan-2-ylphenyl)oxetane-3-carbonitrile.

Molecular Properties

Compound Nameethane;3-(2-propan-2-ylphenyl)oxetane-3-carbonitrile
PubChem CID177167703
Molecular FormulaC15H21NO
Molecular Weight231.34 g/mol
Exact Mass231.16
IUPAC Nameethane;3-(2-propan-2-ylphenyl)oxetane-3-carbonitrile
SMILESCC.CC(C)c1ccccc1C1(C#N)COC1
InChIInChI=1S/C13H15NO.C2H6/c1-10(2)11-5-3-4-6-12(11)13(7-14)8-15-9-13;1-2/h3-6,10H,8-9H2,1-2H3;1-2H3
InChIKeyLXJYYIQVEKWMQJ-UHFFFAOYSA-N
XLogP3.63
TPSA33.02 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500231.34
LogP ≤ 53.63
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of ethane;3-(2-propan-2-ylphenyl)oxetane-3-carbonitrile?
The IUPAC name of ethane;3-(2-propan-2-ylphenyl)oxetane-3-carbonitrile (CID 177167703) is ethane;3-(2-propan-2-ylphenyl)oxetane-3-carbonitrile.
What is the SMILES notation for ethane;3-(2-propan-2-ylphenyl)oxetane-3-carbonitrile?
The canonical SMILES for ethane;3-(2-propan-2-ylphenyl)oxetane-3-carbonitrile is CC.CC(C)c1ccccc1C1(C#N)COC1.
What is the InChIKey of ethane;3-(2-propan-2-ylphenyl)oxetane-3-carbonitrile?
The InChIKey is LXJYYIQVEKWMQJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15NO.C2H6/c1-10(2)11-5-3-4-6-12(11)13(7-14)8-15-9-13;1-2/h3-6,10H,8-9H2,1-2H3;1-2H3.
What are the key properties of ethane;3-(2-propan-2-ylphenyl)oxetane-3-carbonitrile?
ethane;3-(2-propan-2-ylphenyl)oxetane-3-carbonitrile has a molecular weight of 231.34 g/mol, XLogP of 3.63, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for ethane;3-(2-propan-2-ylphenyl)oxetane-3-carbonitrile is sourced from PubChem (CID 177167703), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).