tert-butyl 5-cyanoisoindole-2-carboxylate

C14H14N2O2 — CID 66726851

IUPACtert-butyl 5-cyanoisoindole-2-carboxylate
SMILESCC(C)(C)OC(=O)n1cc2ccc(C#N)cc2c1
InChIInChI=1S/C14H14N2O2/c1-14(2,3)18-13(17)16-8-11-5-4-10(7-15)6-12(11)9-16/h4-6,8-9H,1-3H3
InChIKeyIJPPWZOVZTWGTR-UHFFFAOYSA-N
MW242.28 g/mol
LogP3.30
Rot. Bonds

About tert-butyl 5-cyanoisoindole-2-carboxylate

tert-butyl 5-cyanoisoindole-2-carboxylate (PubChem CID 66726851) has the molecular formula C14H14N2O2 and a molecular weight of 242.28 g/mol. Its IUPAC name is tert-butyl 5-cyanoisoindole-2-carboxylate.

Molecular Properties

Compound Nametert-butyl 5-cyanoisoindole-2-carboxylate
PubChem CID66726851
Molecular FormulaC14H14N2O2
Molecular Weight242.28 g/mol
Exact Mass242.11
IUPAC Nametert-butyl 5-cyanoisoindole-2-carboxylate
SMILESCC(C)(C)OC(=O)n1cc2ccc(C#N)cc2c1
InChIInChI=1S/C14H14N2O2/c1-14(2,3)18-13(17)16-8-11-5-4-10(7-15)6-12(11)9-16/h4-6,8-9H,1-3H3
InChIKeyIJPPWZOVZTWGTR-UHFFFAOYSA-N
XLogP3.30
TPSA55.02 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500242.28
LogP ≤ 53.30
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of tert-butyl 5-cyanoisoindole-2-carboxylate?
The IUPAC name of tert-butyl 5-cyanoisoindole-2-carboxylate (CID 66726851) is tert-butyl 5-cyanoisoindole-2-carboxylate.
What is the SMILES notation for tert-butyl 5-cyanoisoindole-2-carboxylate?
The canonical SMILES for tert-butyl 5-cyanoisoindole-2-carboxylate is CC(C)(C)OC(=O)n1cc2ccc(C#N)cc2c1.
What is the InChIKey of tert-butyl 5-cyanoisoindole-2-carboxylate?
The InChIKey is IJPPWZOVZTWGTR-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H14N2O2/c1-14(2,3)18-13(17)16-8-11-5-4-10(7-15)6-12(11)9-16/h4-6,8-9H,1-3H3.
What are the key properties of tert-butyl 5-cyanoisoindole-2-carboxylate?
tert-butyl 5-cyanoisoindole-2-carboxylate has a molecular weight of 242.28 g/mol, XLogP of 3.30, 0 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 5-cyanoisoindole-2-carboxylate is sourced from PubChem (CID 66726851), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).