2-acetyl-5-butan-2-yl-3-hydroxybenzonitrile

C13H15NO2 — CID 71024193

IUPAC2-acetyl-5-butan-2-yl-3-hydroxybenzonitrile
SMILESCCC(C)c1cc(O)c(C(C)=O)c(C#N)c1
InChIInChI=1S/C13H15NO2/c1-4-8(2)10-5-11(7-14)13(9(3)15)12(16)6-10/h5-6,8,16H,4H2,1-3H3
InChIKeyUVLRJPZODVZLSX-UHFFFAOYSA-N
MW217.27 g/mol
LogP2.98
Rot. Bonds3

About 2-acetyl-5-butan-2-yl-3-hydroxybenzonitrile

2-acetyl-5-butan-2-yl-3-hydroxybenzonitrile (PubChem CID 71024193) has the molecular formula C13H15NO2 and a molecular weight of 217.27 g/mol. Its IUPAC name is 2-acetyl-5-butan-2-yl-3-hydroxybenzonitrile.

Molecular Properties

Compound Name2-acetyl-5-butan-2-yl-3-hydroxybenzonitrile
PubChem CID71024193
Molecular FormulaC13H15NO2
Molecular Weight217.27 g/mol
Exact Mass217.11
IUPAC Name2-acetyl-5-butan-2-yl-3-hydroxybenzonitrile
SMILESCCC(C)c1cc(O)c(C(C)=O)c(C#N)c1
InChIInChI=1S/C13H15NO2/c1-4-8(2)10-5-11(7-14)13(9(3)15)12(16)6-10/h5-6,8,16H,4H2,1-3H3
InChIKeyUVLRJPZODVZLSX-UHFFFAOYSA-N
XLogP2.98
TPSA61.09 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500217.27
LogP ≤ 52.98
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2-acetyl-5-butan-2-yl-3-hydroxybenzonitrile?
The IUPAC name of 2-acetyl-5-butan-2-yl-3-hydroxybenzonitrile (CID 71024193) is 2-acetyl-5-butan-2-yl-3-hydroxybenzonitrile.
What is the SMILES notation for 2-acetyl-5-butan-2-yl-3-hydroxybenzonitrile?
The canonical SMILES for 2-acetyl-5-butan-2-yl-3-hydroxybenzonitrile is CCC(C)c1cc(O)c(C(C)=O)c(C#N)c1.
What is the InChIKey of 2-acetyl-5-butan-2-yl-3-hydroxybenzonitrile?
The InChIKey is UVLRJPZODVZLSX-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15NO2/c1-4-8(2)10-5-11(7-14)13(9(3)15)12(16)6-10/h5-6,8,16H,4H2,1-3H3.
What are the key properties of 2-acetyl-5-butan-2-yl-3-hydroxybenzonitrile?
2-acetyl-5-butan-2-yl-3-hydroxybenzonitrile has a molecular weight of 217.27 g/mol, XLogP of 2.98, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-acetyl-5-butan-2-yl-3-hydroxybenzonitrile is sourced from PubChem (CID 71024193), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).