[2-(2,6-dichloroanilino)-2-oxoethyl] cyclobutanecarboxylate

C13H13Cl2NO3 — CID 8019688

IUPAC[2-(2,6-dichloroanilino)-2-oxoethyl] cyclobutanecarboxylate
SMILESO=C(COC(=O)C1CCC1)Nc1c(Cl)cccc1Cl
InChIInChI=1S/C13H13Cl2NO3/c14-9-5-2-6-10(15)12(9)16-11(17)7-19-13(18)8-3-1-4-8/h2,5-6,8H,1,3-4,7H2,(H,16,17)
InChIKeySXKPZOIYBZQITI-UHFFFAOYSA-N
MW302.16 g/mol
LogP3.28
Rot. Bonds4

About [2-(2,6-dichloroanilino)-2-oxoethyl] cyclobutanecarboxylate

[2-(2,6-dichloroanilino)-2-oxoethyl] cyclobutanecarboxylate (PubChem CID 8019688) has the molecular formula C13H13Cl2NO3 and a molecular weight of 302.16 g/mol. Its IUPAC name is [2-(2,6-dichloroanilino)-2-oxoethyl] cyclobutanecarboxylate.

Molecular Properties

Compound Name[2-(2,6-dichloroanilino)-2-oxoethyl] cyclobutanecarboxylate
PubChem CID8019688
Molecular FormulaC13H13Cl2NO3
Molecular Weight302.16 g/mol
Exact Mass301.03
IUPAC Name[2-(2,6-dichloroanilino)-2-oxoethyl] cyclobutanecarboxylate
SMILESO=C(COC(=O)C1CCC1)Nc1c(Cl)cccc1Cl
InChIInChI=1S/C13H13Cl2NO3/c14-9-5-2-6-10(15)12(9)16-11(17)7-19-13(18)8-3-1-4-8/h2,5-6,8H,1,3-4,7H2,(H,16,17)
InChIKeySXKPZOIYBZQITI-UHFFFAOYSA-N
XLogP3.28
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500302.16
LogP ≤ 53.28
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

cis-[2-(2,6-dichloroanilino)-2-oxoethyl] (1R,2S)-2-methylcyclopropane-1-carboxylate
CID 7778354
[2-(2-chloroanilino)-2-oxoethyl] cyclohexanecarboxylate
CID 2495206
[2-(2,6-dichloroanilino)-2-oxoethyl] adamantane-2-carboxylate
CID 8518626
[2-(2,5-dichloroanilino)-2-oxoethyl] cyclopentanecarboxylate
CID 8020275
[2-(4-iodoanilino)-2-oxoethyl] cyclobutanecarboxylate
CID 7717400
[2-(2,6-dichloroanilino)-2-oxoethyl] 1-(4-methylphenyl)-5-oxopyrrolidine-3-carboxylate
CID 4803092
N-[2-(2,6-dichloroanilino)-2-oxoethyl]-N-methylcyclobutanecarboxamide
CID 7719861
[2-oxo-2-(2,4,6-trimethylanilino)ethyl] cyclohexanecarboxylate
CID 2430456
[2-(3-iodoanilino)-2-oxoethyl] cyclohexanecarboxylate
CID 2410507
[2-(2,6-dichloroanilino)-2-oxoethyl] 2-[(3S)-1,1-dioxothiolan-3-yl]sulfanylacetate
CID 8668258
[2-(5-chloro-2-nitroanilino)-2-oxoethyl] cyclobutanecarboxylate
CID 7717254
[2-(2,6-dichloroanilino)-2-oxoethyl] 2-(1,1-dioxo-2,3-dihydrothiophen-3-yl)acetate
CID 46640871

Frequently Asked Questions

What is the IUPAC name of [2-(2,6-dichloroanilino)-2-oxoethyl] cyclobutanecarboxylate?
The IUPAC name of [2-(2,6-dichloroanilino)-2-oxoethyl] cyclobutanecarboxylate (CID 8019688) is [2-(2,6-dichloroanilino)-2-oxoethyl] cyclobutanecarboxylate.
What is the SMILES notation for [2-(2,6-dichloroanilino)-2-oxoethyl] cyclobutanecarboxylate?
The canonical SMILES for [2-(2,6-dichloroanilino)-2-oxoethyl] cyclobutanecarboxylate is O=C(COC(=O)C1CCC1)Nc1c(Cl)cccc1Cl.
What is the InChIKey of [2-(2,6-dichloroanilino)-2-oxoethyl] cyclobutanecarboxylate?
The InChIKey is SXKPZOIYBZQITI-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H13Cl2NO3/c14-9-5-2-6-10(15)12(9)16-11(17)7-19-13(18)8-3-1-4-8/h2,5-6,8H,1,3-4,7H2,(H,16,17).
What are the key properties of [2-(2,6-dichloroanilino)-2-oxoethyl] cyclobutanecarboxylate?
[2-(2,6-dichloroanilino)-2-oxoethyl] cyclobutanecarboxylate has a molecular weight of 302.16 g/mol, XLogP of 3.28, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(2,6-dichloroanilino)-2-oxoethyl] cyclobutanecarboxylate is sourced from PubChem (CID 8019688), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).