benzyl 2,3-dihydro-1,4-dioxine-5-carboxylate

C12H12O4 — CID 2372727

IUPACbenzyl 2,3-dihydro-1,4-dioxine-5-carboxylate
SMILESO=C(OCc1ccccc1)C1=COCCO1
InChIInChI=1S/C12H12O4/c13-12(11-9-14-6-7-15-11)16-8-10-4-2-1-3-5-10/h1-5,9H,6-8H2
InChIKeyRBRIWVDPOCRHNC-UHFFFAOYSA-N
MW220.22 g/mol
LogP1.62
Rot. Bonds3

About benzyl 2,3-dihydro-1,4-dioxine-5-carboxylate

benzyl 2,3-dihydro-1,4-dioxine-5-carboxylate (PubChem CID 2372727) has the molecular formula C12H12O4 and a molecular weight of 220.22 g/mol. Its IUPAC name is benzyl 2,3-dihydro-1,4-dioxine-5-carboxylate.

Molecular Properties

Compound Namebenzyl 2,3-dihydro-1,4-dioxine-5-carboxylate
PubChem CID2372727
Molecular FormulaC12H12O4
Molecular Weight220.22 g/mol
Exact Mass220.07
IUPAC Namebenzyl 2,3-dihydro-1,4-dioxine-5-carboxylate
SMILESO=C(OCc1ccccc1)C1=COCCO1
InChIInChI=1S/C12H12O4/c13-12(11-9-14-6-7-15-11)16-8-10-4-2-1-3-5-10/h1-5,9H,6-8H2
InChIKeyRBRIWVDPOCRHNC-UHFFFAOYSA-N
XLogP1.62
TPSA44.76 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500220.22
LogP ≤ 51.62
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of benzyl 2,3-dihydro-1,4-dioxine-5-carboxylate?
The IUPAC name of benzyl 2,3-dihydro-1,4-dioxine-5-carboxylate (CID 2372727) is benzyl 2,3-dihydro-1,4-dioxine-5-carboxylate.
What is the SMILES notation for benzyl 2,3-dihydro-1,4-dioxine-5-carboxylate?
The canonical SMILES for benzyl 2,3-dihydro-1,4-dioxine-5-carboxylate is O=C(OCc1ccccc1)C1=COCCO1.
What is the InChIKey of benzyl 2,3-dihydro-1,4-dioxine-5-carboxylate?
The InChIKey is RBRIWVDPOCRHNC-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H12O4/c13-12(11-9-14-6-7-15-11)16-8-10-4-2-1-3-5-10/h1-5,9H,6-8H2.
What are the key properties of benzyl 2,3-dihydro-1,4-dioxine-5-carboxylate?
benzyl 2,3-dihydro-1,4-dioxine-5-carboxylate has a molecular weight of 220.22 g/mol, XLogP of 1.62, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl 2,3-dihydro-1,4-dioxine-5-carboxylate is sourced from PubChem (CID 2372727), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).