tert-butyl N-(4-cyanophenyl)carbamate

C12H14N2O2 — CID 10130644

IUPACtert-butyl N-(4-cyanophenyl)carbamate
SMILESCC(C)(C)OC(=O)Nc1ccc(C#N)cc1
InChIInChI=1S/C12H14N2O2/c1-12(2,3)16-11(15)14-10-6-4-9(8-13)5-7-10/h4-7H,1-3H3,(H,14,15)
InChIKeyCPIRTCVNDVQQLE-UHFFFAOYSA-N
MW218.26 g/mol
LogP2.91
Rot. Bonds1

About tert-butyl N-(4-cyanophenyl)carbamate

tert-butyl N-(4-cyanophenyl)carbamate (PubChem CID 10130644) has the molecular formula C12H14N2O2 and a molecular weight of 218.26 g/mol. Its IUPAC name is tert-butyl N-(4-cyanophenyl)carbamate.

Molecular Properties

Compound Nametert-butyl N-(4-cyanophenyl)carbamate
PubChem CID10130644
Molecular FormulaC12H14N2O2
Molecular Weight218.26 g/mol
Exact Mass218.11
IUPAC Nametert-butyl N-(4-cyanophenyl)carbamate
SMILESCC(C)(C)OC(=O)Nc1ccc(C#N)cc1
InChIInChI=1S/C12H14N2O2/c1-12(2,3)16-11(15)14-10-6-4-9(8-13)5-7-10/h4-7H,1-3H3,(H,14,15)
InChIKeyCPIRTCVNDVQQLE-UHFFFAOYSA-N
XLogP2.91
TPSA62.12 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500218.26
LogP ≤ 52.91
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of tert-butyl N-(4-cyanophenyl)carbamate?
The IUPAC name of tert-butyl N-(4-cyanophenyl)carbamate (CID 10130644) is tert-butyl N-(4-cyanophenyl)carbamate.
What is the SMILES notation for tert-butyl N-(4-cyanophenyl)carbamate?
The canonical SMILES for tert-butyl N-(4-cyanophenyl)carbamate is CC(C)(C)OC(=O)Nc1ccc(C#N)cc1.
What is the InChIKey of tert-butyl N-(4-cyanophenyl)carbamate?
The InChIKey is CPIRTCVNDVQQLE-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14N2O2/c1-12(2,3)16-11(15)14-10-6-4-9(8-13)5-7-10/h4-7H,1-3H3,(H,14,15).
What are the key properties of tert-butyl N-(4-cyanophenyl)carbamate?
tert-butyl N-(4-cyanophenyl)carbamate has a molecular weight of 218.26 g/mol, XLogP of 2.91, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-(4-cyanophenyl)carbamate is sourced from PubChem (CID 10130644), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).