tert-butyl N-(2-chloro-5-cyano-3-ethenylphenyl)carbamate

C14H15ClN2O2 — CID 131734946

IUPACtert-butyl N-(2-chloro-5-cyano-3-ethenylphenyl)carbamate
SMILESC=Cc1cc(C#N)cc(NC(=O)OC(C)(C)C)c1Cl
InChIInChI=1S/C14H15ClN2O2/c1-5-10-6-9(8-16)7-11(12(10)15)17-13(18)19-14(2,3)4/h5-7H,1H2,2-4H3,(H,17,18)
InChIKeyKGMVCGUATRWKEB-UHFFFAOYSA-N
MW278.74 g/mol
LogP4.20
Rot. Bonds2

About tert-butyl N-(2-chloro-5-cyano-3-ethenylphenyl)carbamate

tert-butyl N-(2-chloro-5-cyano-3-ethenylphenyl)carbamate (PubChem CID 131734946) has the molecular formula C14H15ClN2O2 and a molecular weight of 278.74 g/mol. Its IUPAC name is tert-butyl N-(2-chloro-5-cyano-3-ethenylphenyl)carbamate.

Molecular Properties

Compound Nametert-butyl N-(2-chloro-5-cyano-3-ethenylphenyl)carbamate
PubChem CID131734946
Molecular FormulaC14H15ClN2O2
Molecular Weight278.74 g/mol
Exact Mass278.08
IUPAC Nametert-butyl N-(2-chloro-5-cyano-3-ethenylphenyl)carbamate
SMILESC=Cc1cc(C#N)cc(NC(=O)OC(C)(C)C)c1Cl
InChIInChI=1S/C14H15ClN2O2/c1-5-10-6-9(8-16)7-11(12(10)15)17-13(18)19-14(2,3)4/h5-7H,1H2,2-4H3,(H,17,18)
InChIKeyKGMVCGUATRWKEB-UHFFFAOYSA-N
XLogP4.20
TPSA62.12 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500278.74
LogP ≤ 54.20
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of tert-butyl N-(2-chloro-5-cyano-3-ethenylphenyl)carbamate?
The IUPAC name of tert-butyl N-(2-chloro-5-cyano-3-ethenylphenyl)carbamate (CID 131734946) is tert-butyl N-(2-chloro-5-cyano-3-ethenylphenyl)carbamate.
What is the SMILES notation for tert-butyl N-(2-chloro-5-cyano-3-ethenylphenyl)carbamate?
The canonical SMILES for tert-butyl N-(2-chloro-5-cyano-3-ethenylphenyl)carbamate is C=Cc1cc(C#N)cc(NC(=O)OC(C)(C)C)c1Cl.
What is the InChIKey of tert-butyl N-(2-chloro-5-cyano-3-ethenylphenyl)carbamate?
The InChIKey is KGMVCGUATRWKEB-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H15ClN2O2/c1-5-10-6-9(8-16)7-11(12(10)15)17-13(18)19-14(2,3)4/h5-7H,1H2,2-4H3,(H,17,18).
What are the key properties of tert-butyl N-(2-chloro-5-cyano-3-ethenylphenyl)carbamate?
tert-butyl N-(2-chloro-5-cyano-3-ethenylphenyl)carbamate has a molecular weight of 278.74 g/mol, XLogP of 4.20, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-(2-chloro-5-cyano-3-ethenylphenyl)carbamate is sourced from PubChem (CID 131734946), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).