tert-butyl 3-(cyanomethyl)benzoate

C13H15NO2 — CID 59478781

IUPACtert-butyl 3-(cyanomethyl)benzoate
SMILESCC(C)(C)OC(=O)c1cccc(CC#N)c1
InChIInChI=1S/C13H15NO2/c1-13(2,3)16-12(15)11-6-4-5-10(9-11)7-8-14/h4-6,9H,7H2,1-3H3
InChIKeyISRHBTFZRBKPSN-UHFFFAOYSA-N
MW217.27 g/mol
LogP2.71
Rot. Bonds2

About tert-butyl 3-(cyanomethyl)benzoate

tert-butyl 3-(cyanomethyl)benzoate (PubChem CID 59478781) has the molecular formula C13H15NO2 and a molecular weight of 217.27 g/mol. Its IUPAC name is tert-butyl 3-(cyanomethyl)benzoate.

Molecular Properties

Compound Nametert-butyl 3-(cyanomethyl)benzoate
PubChem CID59478781
Molecular FormulaC13H15NO2
Molecular Weight217.27 g/mol
Exact Mass217.11
IUPAC Nametert-butyl 3-(cyanomethyl)benzoate
SMILESCC(C)(C)OC(=O)c1cccc(CC#N)c1
InChIInChI=1S/C13H15NO2/c1-13(2,3)16-12(15)11-6-4-5-10(9-11)7-8-14/h4-6,9H,7H2,1-3H3
InChIKeyISRHBTFZRBKPSN-UHFFFAOYSA-N
XLogP2.71
TPSA50.09 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500217.27
LogP ≤ 52.71
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of tert-butyl 3-(cyanomethyl)benzoate?
The IUPAC name of tert-butyl 3-(cyanomethyl)benzoate (CID 59478781) is tert-butyl 3-(cyanomethyl)benzoate.
What is the SMILES notation for tert-butyl 3-(cyanomethyl)benzoate?
The canonical SMILES for tert-butyl 3-(cyanomethyl)benzoate is CC(C)(C)OC(=O)c1cccc(CC#N)c1.
What is the InChIKey of tert-butyl 3-(cyanomethyl)benzoate?
The InChIKey is ISRHBTFZRBKPSN-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15NO2/c1-13(2,3)16-12(15)11-6-4-5-10(9-11)7-8-14/h4-6,9H,7H2,1-3H3.
What are the key properties of tert-butyl 3-(cyanomethyl)benzoate?
tert-butyl 3-(cyanomethyl)benzoate has a molecular weight of 217.27 g/mol, XLogP of 2.71, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 3-(cyanomethyl)benzoate is sourced from PubChem (CID 59478781), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).