[2-(4-cyanoanilino)-2-oxoethyl] cyclobutanecarboxylate

C14H14N2O3 — CID 2432881

IUPAC[2-(4-cyanoanilino)-2-oxoethyl] cyclobutanecarboxylate
SMILESN#Cc1ccc(NC(=O)COC(=O)C2CCC2)cc1
InChIInChI=1S/C14H14N2O3/c15-8-10-4-6-12(7-5-10)16-13(17)9-19-14(18)11-2-1-3-11/h4-7,11H,1-3,9H2,(H,16,17)
InChIKeyUOOFUHCMOIJCOA-UHFFFAOYSA-N
MW258.28 g/mol
LogP1.84
Rot. Bonds4

About [2-(4-cyanoanilino)-2-oxoethyl] cyclobutanecarboxylate

[2-(4-cyanoanilino)-2-oxoethyl] cyclobutanecarboxylate (PubChem CID 2432881) has the molecular formula C14H14N2O3 and a molecular weight of 258.28 g/mol. Its IUPAC name is [2-(4-cyanoanilino)-2-oxoethyl] cyclobutanecarboxylate.

Molecular Properties

Compound Name[2-(4-cyanoanilino)-2-oxoethyl] cyclobutanecarboxylate
PubChem CID2432881
Molecular FormulaC14H14N2O3
Molecular Weight258.28 g/mol
Exact Mass258.10
IUPAC Name[2-(4-cyanoanilino)-2-oxoethyl] cyclobutanecarboxylate
SMILESN#Cc1ccc(NC(=O)COC(=O)C2CCC2)cc1
InChIInChI=1S/C14H14N2O3/c15-8-10-4-6-12(7-5-10)16-13(17)9-19-14(18)11-2-1-3-11/h4-7,11H,1-3,9H2,(H,16,17)
InChIKeyUOOFUHCMOIJCOA-UHFFFAOYSA-N
XLogP1.84
TPSA79.19 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500258.28
LogP ≤ 51.84
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of [2-(4-cyanoanilino)-2-oxoethyl] cyclobutanecarboxylate?
The IUPAC name of [2-(4-cyanoanilino)-2-oxoethyl] cyclobutanecarboxylate (CID 2432881) is [2-(4-cyanoanilino)-2-oxoethyl] cyclobutanecarboxylate.
What is the SMILES notation for [2-(4-cyanoanilino)-2-oxoethyl] cyclobutanecarboxylate?
The canonical SMILES for [2-(4-cyanoanilino)-2-oxoethyl] cyclobutanecarboxylate is N#Cc1ccc(NC(=O)COC(=O)C2CCC2)cc1.
What is the InChIKey of [2-(4-cyanoanilino)-2-oxoethyl] cyclobutanecarboxylate?
The InChIKey is UOOFUHCMOIJCOA-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H14N2O3/c15-8-10-4-6-12(7-5-10)16-13(17)9-19-14(18)11-2-1-3-11/h4-7,11H,1-3,9H2,(H,16,17).
What are the key properties of [2-(4-cyanoanilino)-2-oxoethyl] cyclobutanecarboxylate?
[2-(4-cyanoanilino)-2-oxoethyl] cyclobutanecarboxylate has a molecular weight of 258.28 g/mol, XLogP of 1.84, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(4-cyanoanilino)-2-oxoethyl] cyclobutanecarboxylate is sourced from PubChem (CID 2432881), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).