4-(2-ethyl-3-hydroxycyclobutyl)benzonitrile

C13H15NO — CID 81414990

IUPAC4-(2-ethyl-3-hydroxycyclobutyl)benzonitrile
SMILESCCC1C(O)CC1c1ccc(C#N)cc1
InChIInChI=1S/C13H15NO/c1-2-11-12(7-13(11)15)10-5-3-9(8-14)4-6-10/h3-6,11-13,15H,2,7H2,1H3
InChIKeyAQUKSPDWIAMFOF-UHFFFAOYSA-N
MW201.27 g/mol
LogP2.43
Rot. Bonds2

About 4-(2-ethyl-3-hydroxycyclobutyl)benzonitrile

4-(2-ethyl-3-hydroxycyclobutyl)benzonitrile (PubChem CID 81414990) has the molecular formula C13H15NO and a molecular weight of 201.27 g/mol. Its IUPAC name is 4-(2-ethyl-3-hydroxycyclobutyl)benzonitrile.

Molecular Properties

Compound Name4-(2-ethyl-3-hydroxycyclobutyl)benzonitrile
PubChem CID81414990
Molecular FormulaC13H15NO
Molecular Weight201.27 g/mol
Exact Mass201.12
IUPAC Name4-(2-ethyl-3-hydroxycyclobutyl)benzonitrile
SMILESCCC1C(O)CC1c1ccc(C#N)cc1
InChIInChI=1S/C13H15NO/c1-2-11-12(7-13(11)15)10-5-3-9(8-14)4-6-10/h3-6,11-13,15H,2,7H2,1H3
InChIKeyAQUKSPDWIAMFOF-UHFFFAOYSA-N
XLogP2.43
TPSA44.02 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500201.27
LogP ≤ 52.43
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-hydroxycyclobutyl)benzonitrile?
The IUPAC name of 4-(2-ethyl-3-hydroxycyclobutyl)benzonitrile (CID 81414990) is 4-(2-ethyl-3-hydroxycyclobutyl)benzonitrile.
What is the SMILES notation for 4-(2-ethyl-3-hydroxycyclobutyl)benzonitrile?
The canonical SMILES for 4-(2-ethyl-3-hydroxycyclobutyl)benzonitrile is CCC1C(O)CC1c1ccc(C#N)cc1.
What is the InChIKey of 4-(2-ethyl-3-hydroxycyclobutyl)benzonitrile?
The InChIKey is AQUKSPDWIAMFOF-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15NO/c1-2-11-12(7-13(11)15)10-5-3-9(8-14)4-6-10/h3-6,11-13,15H,2,7H2,1H3.
What are the key properties of 4-(2-ethyl-3-hydroxycyclobutyl)benzonitrile?
4-(2-ethyl-3-hydroxycyclobutyl)benzonitrile has a molecular weight of 201.27 g/mol, XLogP of 2.43, 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-hydroxycyclobutyl)benzonitrile is sourced from PubChem (CID 81414990), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).