3,3-diethyl-1-(2-methoxyphenyl)cyclobutane-1-carbonitrile

C16H21NO — CID 65003706

IUPAC3,3-diethyl-1-(2-methoxyphenyl)cyclobutane-1-carbonitrile
SMILESCCC1(CC)CC(C#N)(c2ccccc2OC)C1
InChIInChI=1S/C16H21NO/c1-4-15(5-2)10-16(11-15,12-17)13-8-6-7-9-14(13)18-3/h6-9H,4-5,10-11H2,1-3H3
InChIKeyXIIYWLFSFHMHCK-UHFFFAOYSA-N
MW243.35 g/mol
LogP4.06
Rot. Bonds4

About 3,3-diethyl-1-(2-methoxyphenyl)cyclobutane-1-carbonitrile

3,3-diethyl-1-(2-methoxyphenyl)cyclobutane-1-carbonitrile (PubChem CID 65003706) has the molecular formula C16H21NO and a molecular weight of 243.35 g/mol. Its IUPAC name is 3,3-diethyl-1-(2-methoxyphenyl)cyclobutane-1-carbonitrile.

Molecular Properties

Compound Name3,3-diethyl-1-(2-methoxyphenyl)cyclobutane-1-carbonitrile
PubChem CID65003706
Molecular FormulaC16H21NO
Molecular Weight243.35 g/mol
Exact Mass243.16
IUPAC Name3,3-diethyl-1-(2-methoxyphenyl)cyclobutane-1-carbonitrile
SMILESCCC1(CC)CC(C#N)(c2ccccc2OC)C1
InChIInChI=1S/C16H21NO/c1-4-15(5-2)10-16(11-15,12-17)13-8-6-7-9-14(13)18-3/h6-9H,4-5,10-11H2,1-3H3
InChIKeyXIIYWLFSFHMHCK-UHFFFAOYSA-N
XLogP4.06
TPSA33.02 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500243.35
LogP ≤ 54.06
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 3,3-diethyl-1-(2-methoxyphenyl)cyclobutane-1-carbonitrile?
The IUPAC name of 3,3-diethyl-1-(2-methoxyphenyl)cyclobutane-1-carbonitrile (CID 65003706) is 3,3-diethyl-1-(2-methoxyphenyl)cyclobutane-1-carbonitrile.
What is the SMILES notation for 3,3-diethyl-1-(2-methoxyphenyl)cyclobutane-1-carbonitrile?
The canonical SMILES for 3,3-diethyl-1-(2-methoxyphenyl)cyclobutane-1-carbonitrile is CCC1(CC)CC(C#N)(c2ccccc2OC)C1.
What is the InChIKey of 3,3-diethyl-1-(2-methoxyphenyl)cyclobutane-1-carbonitrile?
The InChIKey is XIIYWLFSFHMHCK-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H21NO/c1-4-15(5-2)10-16(11-15,12-17)13-8-6-7-9-14(13)18-3/h6-9H,4-5,10-11H2,1-3H3.
What are the key properties of 3,3-diethyl-1-(2-methoxyphenyl)cyclobutane-1-carbonitrile?
3,3-diethyl-1-(2-methoxyphenyl)cyclobutane-1-carbonitrile has a molecular weight of 243.35 g/mol, XLogP of 4.06, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3,3-diethyl-1-(2-methoxyphenyl)cyclobutane-1-carbonitrile is sourced from PubChem (CID 65003706), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).