ethyl N-[2-(2-chlorophenyl)-2-cyanobutyl]carbamate

C14H17ClN2O2 — CID 172745935

IUPACethyl N-[2-(2-chlorophenyl)-2-cyanobutyl]carbamate
SMILESCCOC(=O)NCC(C#N)(CC)c1ccccc1Cl
InChIInChI=1S/C14H17ClN2O2/c1-3-14(9-16,10-17-13(18)19-4-2)11-7-5-6-8-12(11)15/h5-8H,3-4,10H2,1-2H3,(H,17,18)
InChIKeyJSJWYQKJKNAHKU-UHFFFAOYSA-N
MW280.76 g/mol
LogP3.26
Rot. Bonds5

About ethyl N-[2-(2-chlorophenyl)-2-cyanobutyl]carbamate

ethyl N-[2-(2-chlorophenyl)-2-cyanobutyl]carbamate (PubChem CID 172745935) has the molecular formula C14H17ClN2O2 and a molecular weight of 280.76 g/mol. Its IUPAC name is ethyl N-[2-(2-chlorophenyl)-2-cyanobutyl]carbamate.

Molecular Properties

Compound Nameethyl N-[2-(2-chlorophenyl)-2-cyanobutyl]carbamate
PubChem CID172745935
Molecular FormulaC14H17ClN2O2
Molecular Weight280.76 g/mol
Exact Mass280.10
IUPAC Nameethyl N-[2-(2-chlorophenyl)-2-cyanobutyl]carbamate
SMILESCCOC(=O)NCC(C#N)(CC)c1ccccc1Cl
InChIInChI=1S/C14H17ClN2O2/c1-3-14(9-16,10-17-13(18)19-4-2)11-7-5-6-8-12(11)15/h5-8H,3-4,10H2,1-2H3,(H,17,18)
InChIKeyJSJWYQKJKNAHKU-UHFFFAOYSA-N
XLogP3.26
TPSA62.12 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500280.76
LogP ≤ 53.26
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of ethyl N-[2-(2-chlorophenyl)-2-cyanobutyl]carbamate?
The IUPAC name of ethyl N-[2-(2-chlorophenyl)-2-cyanobutyl]carbamate (CID 172745935) is ethyl N-[2-(2-chlorophenyl)-2-cyanobutyl]carbamate.
What is the SMILES notation for ethyl N-[2-(2-chlorophenyl)-2-cyanobutyl]carbamate?
The canonical SMILES for ethyl N-[2-(2-chlorophenyl)-2-cyanobutyl]carbamate is CCOC(=O)NCC(C#N)(CC)c1ccccc1Cl.
What is the InChIKey of ethyl N-[2-(2-chlorophenyl)-2-cyanobutyl]carbamate?
The InChIKey is JSJWYQKJKNAHKU-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H17ClN2O2/c1-3-14(9-16,10-17-13(18)19-4-2)11-7-5-6-8-12(11)15/h5-8H,3-4,10H2,1-2H3,(H,17,18).
What are the key properties of ethyl N-[2-(2-chlorophenyl)-2-cyanobutyl]carbamate?
ethyl N-[2-(2-chlorophenyl)-2-cyanobutyl]carbamate has a molecular weight of 280.76 g/mol, XLogP of 3.26, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl N-[2-(2-chlorophenyl)-2-cyanobutyl]carbamate is sourced from PubChem (CID 172745935), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).