tert-butyl 2-[cyano(hydroxy)methyl]benzoate

C13H15NO3 — CID 123135721

IUPACtert-butyl 2-[cyano(hydroxy)methyl]benzoate
SMILESCC(C)(C)OC(=O)c1ccccc1C(O)C#N
InChIInChI=1S/C13H15NO3/c1-13(2,3)17-12(16)10-7-5-4-6-9(10)11(15)8-14/h4-7,11,15H,1-3H3
InChIKeyHIPLLHQCRIYNFS-UHFFFAOYSA-N
MW233.27 g/mol
LogP2.20
Rot. Bonds2

About tert-butyl 2-[cyano(hydroxy)methyl]benzoate

tert-butyl 2-[cyano(hydroxy)methyl]benzoate (PubChem CID 123135721) has the molecular formula C13H15NO3 and a molecular weight of 233.27 g/mol. Its IUPAC name is tert-butyl 2-[cyano(hydroxy)methyl]benzoate.

Molecular Properties

Compound Nametert-butyl 2-[cyano(hydroxy)methyl]benzoate
PubChem CID123135721
Molecular FormulaC13H15NO3
Molecular Weight233.27 g/mol
Exact Mass233.11
IUPAC Nametert-butyl 2-[cyano(hydroxy)methyl]benzoate
SMILESCC(C)(C)OC(=O)c1ccccc1C(O)C#N
InChIInChI=1S/C13H15NO3/c1-13(2,3)17-12(16)10-7-5-4-6-9(10)11(15)8-14/h4-7,11,15H,1-3H3
InChIKeyHIPLLHQCRIYNFS-UHFFFAOYSA-N
XLogP2.20
TPSA70.32 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500233.27
LogP ≤ 52.20
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'cyanohydrins', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of tert-butyl 2-[cyano(hydroxy)methyl]benzoate?
The IUPAC name of tert-butyl 2-[cyano(hydroxy)methyl]benzoate (CID 123135721) is tert-butyl 2-[cyano(hydroxy)methyl]benzoate.
What is the SMILES notation for tert-butyl 2-[cyano(hydroxy)methyl]benzoate?
The canonical SMILES for tert-butyl 2-[cyano(hydroxy)methyl]benzoate is CC(C)(C)OC(=O)c1ccccc1C(O)C#N.
What is the InChIKey of tert-butyl 2-[cyano(hydroxy)methyl]benzoate?
The InChIKey is HIPLLHQCRIYNFS-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15NO3/c1-13(2,3)17-12(16)10-7-5-4-6-9(10)11(15)8-14/h4-7,11,15H,1-3H3.
What are the key properties of tert-butyl 2-[cyano(hydroxy)methyl]benzoate?
tert-butyl 2-[cyano(hydroxy)methyl]benzoate has a molecular weight of 233.27 g/mol, XLogP of 2.20, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 2-[cyano(hydroxy)methyl]benzoate is sourced from PubChem (CID 123135721), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).