4-(2-ethyl-3-hydroxy-2-methylcyclobutyl)benzonitrile

C14H17NO — CID 81416676

IUPAC4-(2-ethyl-3-hydroxy-2-methylcyclobutyl)benzonitrile
SMILESCCC1(C)C(O)CC1c1ccc(C#N)cc1
InChIInChI=1S/C14H17NO/c1-3-14(2)12(8-13(14)16)11-6-4-10(9-15)5-7-11/h4-7,12-13,16H,3,8H2,1-2H3
InChIKeyXUGPCEZVAHIFBW-UHFFFAOYSA-N
MW215.30 g/mol
LogP2.82
Rot. Bonds2

About 4-(2-ethyl-3-hydroxy-2-methylcyclobutyl)benzonitrile

4-(2-ethyl-3-hydroxy-2-methylcyclobutyl)benzonitrile (PubChem CID 81416676) has the molecular formula C14H17NO and a molecular weight of 215.30 g/mol. Its IUPAC name is 4-(2-ethyl-3-hydroxy-2-methylcyclobutyl)benzonitrile.

Molecular Properties

Compound Name4-(2-ethyl-3-hydroxy-2-methylcyclobutyl)benzonitrile
PubChem CID81416676
Molecular FormulaC14H17NO
Molecular Weight215.30 g/mol
Exact Mass215.13
IUPAC Name4-(2-ethyl-3-hydroxy-2-methylcyclobutyl)benzonitrile
SMILESCCC1(C)C(O)CC1c1ccc(C#N)cc1
InChIInChI=1S/C14H17NO/c1-3-14(2)12(8-13(14)16)11-6-4-10(9-15)5-7-11/h4-7,12-13,16H,3,8H2,1-2H3
InChIKeyXUGPCEZVAHIFBW-UHFFFAOYSA-N
XLogP2.82
TPSA44.02 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500215.30
LogP ≤ 52.82
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 4-(2-ethyl-3-hydroxy-2-methylcyclobutyl)benzonitrile?
The IUPAC name of 4-(2-ethyl-3-hydroxy-2-methylcyclobutyl)benzonitrile (CID 81416676) is 4-(2-ethyl-3-hydroxy-2-methylcyclobutyl)benzonitrile.
What is the SMILES notation for 4-(2-ethyl-3-hydroxy-2-methylcyclobutyl)benzonitrile?
The canonical SMILES for 4-(2-ethyl-3-hydroxy-2-methylcyclobutyl)benzonitrile is CCC1(C)C(O)CC1c1ccc(C#N)cc1.
What is the InChIKey of 4-(2-ethyl-3-hydroxy-2-methylcyclobutyl)benzonitrile?
The InChIKey is XUGPCEZVAHIFBW-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H17NO/c1-3-14(2)12(8-13(14)16)11-6-4-10(9-15)5-7-11/h4-7,12-13,16H,3,8H2,1-2H3.
What are the key properties of 4-(2-ethyl-3-hydroxy-2-methylcyclobutyl)benzonitrile?
4-(2-ethyl-3-hydroxy-2-methylcyclobutyl)benzonitrile has a molecular weight of 215.30 g/mol, XLogP of 2.82, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(2-ethyl-3-hydroxy-2-methylcyclobutyl)benzonitrile is sourced from PubChem (CID 81416676), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).