(2-anilino-2-oxoethyl) 2,3-dihydro-1,4-dioxine-5-carboxylate

C13H13NO5 — CID 2488438

IUPAC(2-anilino-2-oxoethyl) 2,3-dihydro-1,4-dioxine-5-carboxylate
SMILESO=C(COC(=O)C1=COCCO1)Nc1ccccc1
InChIInChI=1S/C13H13NO5/c15-12(14-10-4-2-1-3-5-10)9-19-13(16)11-8-17-6-7-18-11/h1-5,8H,6-7,9H2,(H,14,15)
InChIKeyFKKSCLRGPYIBNU-UHFFFAOYSA-N
MW263.25 g/mol
LogP1.06
Rot. Bonds4

About (2-anilino-2-oxoethyl) 2,3-dihydro-1,4-dioxine-5-carboxylate

(2-anilino-2-oxoethyl) 2,3-dihydro-1,4-dioxine-5-carboxylate (PubChem CID 2488438) has the molecular formula C13H13NO5 and a molecular weight of 263.25 g/mol. Its IUPAC name is (2-anilino-2-oxoethyl) 2,3-dihydro-1,4-dioxine-5-carboxylate.

Molecular Properties

Compound Name(2-anilino-2-oxoethyl) 2,3-dihydro-1,4-dioxine-5-carboxylate
PubChem CID2488438
Molecular FormulaC13H13NO5
Molecular Weight263.25 g/mol
Exact Mass263.08
IUPAC Name(2-anilino-2-oxoethyl) 2,3-dihydro-1,4-dioxine-5-carboxylate
SMILESO=C(COC(=O)C1=COCCO1)Nc1ccccc1
InChIInChI=1S/C13H13NO5/c15-12(14-10-4-2-1-3-5-10)9-19-13(16)11-8-17-6-7-18-11/h1-5,8H,6-7,9H2,(H,14,15)
InChIKeyFKKSCLRGPYIBNU-UHFFFAOYSA-N
XLogP1.06
TPSA73.86 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500263.25
LogP ≤ 51.06
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of (2-anilino-2-oxoethyl) 2,3-dihydro-1,4-dioxine-5-carboxylate?
The IUPAC name of (2-anilino-2-oxoethyl) 2,3-dihydro-1,4-dioxine-5-carboxylate (CID 2488438) is (2-anilino-2-oxoethyl) 2,3-dihydro-1,4-dioxine-5-carboxylate.
What is the SMILES notation for (2-anilino-2-oxoethyl) 2,3-dihydro-1,4-dioxine-5-carboxylate?
The canonical SMILES for (2-anilino-2-oxoethyl) 2,3-dihydro-1,4-dioxine-5-carboxylate is O=C(COC(=O)C1=COCCO1)Nc1ccccc1.
What is the InChIKey of (2-anilino-2-oxoethyl) 2,3-dihydro-1,4-dioxine-5-carboxylate?
The InChIKey is FKKSCLRGPYIBNU-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H13NO5/c15-12(14-10-4-2-1-3-5-10)9-19-13(16)11-8-17-6-7-18-11/h1-5,8H,6-7,9H2,(H,14,15).
What are the key properties of (2-anilino-2-oxoethyl) 2,3-dihydro-1,4-dioxine-5-carboxylate?
(2-anilino-2-oxoethyl) 2,3-dihydro-1,4-dioxine-5-carboxylate has a molecular weight of 263.25 g/mol, XLogP of 1.06, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2-anilino-2-oxoethyl) 2,3-dihydro-1,4-dioxine-5-carboxylate is sourced from PubChem (CID 2488438), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).