[2-(2-cyanoanilino)-2-oxoethyl] cyclohexanecarboxylate

C16H18N2O3 — CID 2370456

IUPAC[2-(2-cyanoanilino)-2-oxoethyl] cyclohexanecarboxylate
SMILESN#Cc1ccccc1NC(=O)COC(=O)C1CCCCC1
InChIInChI=1S/C16H18N2O3/c17-10-13-8-4-5-9-14(13)18-15(19)11-21-16(20)12-6-2-1-3-7-12/h4-5,8-9,12H,1-3,6-7,11H2,(H,18,19)
InChIKeySYTQSWDELANGIO-UHFFFAOYSA-N
MW286.33 g/mol
LogP2.62
Rot. Bonds4

About [2-(2-cyanoanilino)-2-oxoethyl] cyclohexanecarboxylate

[2-(2-cyanoanilino)-2-oxoethyl] cyclohexanecarboxylate (PubChem CID 2370456) has the molecular formula C16H18N2O3 and a molecular weight of 286.33 g/mol. Its IUPAC name is [2-(2-cyanoanilino)-2-oxoethyl] cyclohexanecarboxylate.

Molecular Properties

Compound Name[2-(2-cyanoanilino)-2-oxoethyl] cyclohexanecarboxylate
PubChem CID2370456
Molecular FormulaC16H18N2O3
Molecular Weight286.33 g/mol
Exact Mass286.13
IUPAC Name[2-(2-cyanoanilino)-2-oxoethyl] cyclohexanecarboxylate
SMILESN#Cc1ccccc1NC(=O)COC(=O)C1CCCCC1
InChIInChI=1S/C16H18N2O3/c17-10-13-8-4-5-9-14(13)18-15(19)11-21-16(20)12-6-2-1-3-7-12/h4-5,8-9,12H,1-3,6-7,11H2,(H,18,19)
InChIKeySYTQSWDELANGIO-UHFFFAOYSA-N
XLogP2.62
TPSA79.19 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500286.33
LogP ≤ 52.62
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of [2-(2-cyanoanilino)-2-oxoethyl] cyclohexanecarboxylate?
The IUPAC name of [2-(2-cyanoanilino)-2-oxoethyl] cyclohexanecarboxylate (CID 2370456) is [2-(2-cyanoanilino)-2-oxoethyl] cyclohexanecarboxylate.
What is the SMILES notation for [2-(2-cyanoanilino)-2-oxoethyl] cyclohexanecarboxylate?
The canonical SMILES for [2-(2-cyanoanilino)-2-oxoethyl] cyclohexanecarboxylate is N#Cc1ccccc1NC(=O)COC(=O)C1CCCCC1.
What is the InChIKey of [2-(2-cyanoanilino)-2-oxoethyl] cyclohexanecarboxylate?
The InChIKey is SYTQSWDELANGIO-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H18N2O3/c17-10-13-8-4-5-9-14(13)18-15(19)11-21-16(20)12-6-2-1-3-7-12/h4-5,8-9,12H,1-3,6-7,11H2,(H,18,19).
What are the key properties of [2-(2-cyanoanilino)-2-oxoethyl] cyclohexanecarboxylate?
[2-(2-cyanoanilino)-2-oxoethyl] cyclohexanecarboxylate has a molecular weight of 286.33 g/mol, XLogP of 2.62, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(2-cyanoanilino)-2-oxoethyl] cyclohexanecarboxylate is sourced from PubChem (CID 2370456), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).